3D Mol Similar

2-Pyridinecarboxaldehyde

: Iupac Name：pyridine-2-carbaldehyde; CAS No.: 1121-60-4; Molecular Weight：107.11; Modify Date.: 2022-11-06 11:55; Introduction:
2-Pyridinecarboxaldehyde, with the chemical formula C6H5NO and CAS registry number 1121-60-4, is a compound known for its applications in various chemical processes. This yellow liquid, also referred to as pyridine-2-carbaldehyde, is characterized by its pyridine and aldehyde functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals, agrochemicals, and dyes. 2-Pyridinecarboxaldehyde is also utilized as a reagent in organic reactions, serving as a precursor for the preparation of various pyridine derivatives. Its unique structure and reactivity make it a valuable tool in the field of organic chemistry.
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1. Names and Identifiers

: 1.1 Name; 2-Pyridinecarboxaldehyde; 1.2 Synonyms; 2-Formyl pyridine 2-FORMYLPYRIDINE 2-PA 2-Picolinaldehyde 2-Picolinealdehyde 2-PICOLINIC ALDEHYDE 2-Pyridaldehyde 2-Pyridinaldehyde 2-PYRIDINECARBALDEHYDE 2-pyridine-carboxaldehyde 2-Pyridylaldehyde 2-PYRIDYLCARBOXALDEHYDE AKOS BBS-00003192 EINECS 214-333-6 MFCD00006290 o-Nicotinaldehyde Picolinal picolinaldehyde Picolinaldehyde (8CI) Picolinic aldehyde pyridine 2-carbaldehyde pyridine-2-aldehyde pyridine-2-carbaldehyde PYRIDINE-2-CARBOXALDEHYDE pyridine-2-carboxyaldehyde pyridinecarbaldehyde T6NJ BVH TIMTEC-BB SBB004358; View all

1.3 CAS No.: 1121-60-4

1.4 CID: 14273

1.5 EINECS(EC#): 214-333-6

1.6 Molecular Formula: C6H5NO (isomer)

1.7 Inchi: InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H

1.8 InChIkey: CSDSSGBPEUDDEE-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=NC(=C1)C=O

1.10 Isomers Smiles: C1=CC=NC(=C1)C=O

2. Properties

2.1 Density: 1.126 g/mL at 25 °C(lit.)

2.1 Melting point: -21--22°C

2.1 Boiling point: 181 °C(lit.)

2.1 Refractive index: n20/D 1.536(lit.)

2.1 Flash Point: 130 °F

2.1 Precise Quality: 107.03700

2.1 PSA: 29.96000

2.1 logP: 0.89410

2.1 Appearance: Yellow liquid

2.2 Storage: Keep Cold. Air Sensitive. Light Sensitive. Store under Argon.

2.3 Chemical Properties: Yellow liquid

2.4 Color/Form: Clear yellow to yellow-brown

2.5 PH: 6.5 (111g/l, H2O, 20℃)

2.6 pKa: 3.8(at 20℃)

2.7 Water Solubility: miscible

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: ChEBI: A pyridinecarbaldehyde that is pyridine in which the hydrogen at position 2 is replaced by a formyl group.

3.2 Purification Methods: Purification is achieved by bubbling sulfur dioxide into a solution of 50g of the aldehyde in 250mL of boiled water, under nitrogen, at 0o, until precipitation is complete. The bisulfite addition compound is filtered off rapidly and, after washing with a little water, is refluxed in 17% HCl (200mL) under nitrogen until a clear solution is obtained. Neutralisation with NaHCO3 and extraction with ether separated the aldehyde which is recovered by drying the extract, then distilling twice, under nitrogen. [Kyte et al. J Chem Soc 4454 1960, Beilstein 21 I 287, 21 III/IV 3495, 21/7 V 293.] 2-Pyridinecarboxaldehyde Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Symbol: GHS05, GHS06

4.1 Hazard Codes: Xn,Xi,N,T,F

4.1 Signal Word: Danger

4.1 Risk Statements: 10-22-36/37/38-51/53-46-43-34-23-52

4.1 Safety Statements: 7-26-36-61-53-45-36/37/39-29-16-36/37

4.1 Packing Group: III

4.1 Hazard Class: 6.1

4.1 Hazard Declaration: H302-H315-H317-H318-H330-H335

4.1 RIDADR: UN 1989 3/PG 3

4.1 Caution Statement: P260-P280-P284-P305 + P351 + P338-P310

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:?Xn,Xi,N,T,F
Risk Statements: 10-22-36/37/38-51/53-46-43-34-23?
R10: Flammable.?
R22: Harmful if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.?
R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R46: May cause heritable genetic damage.?
R43: May cause sensitization by skin contact.?
R34: Causes burns.?
R23: Toxic by inhalation.
Safety Statements: 7-26-61-53-45-36/37/39-29-16?
S7:Keep container tightly closed.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.?
S53:Avoid exposure - obtain special instructions before use.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S29:Do not empty into drains.?
S16:Keep away from sources of ignition.
RIDADR UN: 1989 3/PG 3
WGK Germany: 3
F: 8-10-23
Hazard Note: Irritant/Keep Cold/Air Sensitive
HazardClass: 6.1
PackingGroup: III
HS Code: 29333999; View all

4.2 Sensitive: Air Sensitive

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H330 Fatal if inhaled H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P284 [In case of inadequate ventilation] wear respiratory protection. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P320 Specific treatment is urgent (see ... on this label). P391 Collect spillage.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

gas

SOLUTION (10% CCl4 FOR 5000-1330, 10% CS2 FOR 1330-625 CM-1)

7. Synthesis Route

1121-60-4Total: 62 Synthesis Route

98-98-6 377 Suppliers

1121-60-4 261 Suppliers

Literatures:
Corriu, R. J. P.; Lanneau, G. F.; Perrot, M. Tetrahedron Letters, 1987 , vol. 28, # 34 p. 3941 - 3944
Yield: ~90%

586-98-1 213 Suppliers

1121-60-4 261 Suppliers

Literatures:
Ji, Hong-Bing; Shi, Dong-Po; Shao, Ming; Li, Zhong; Wang, Le-Fu Tetrahedron Letters, 2005 , vol. 46, # 14 p. 2517 - 2520
Yield: ~98%

100-69-6 86 Suppliers

1121-60-4 261 Suppliers

Literatures:
Rajabi, Fatemeh; Karimi, Nafiseh; Saidi, Mohammad Reza; Primo, Ana; Varma, Rajender S.; Luque, Rafael Advanced Synthesis and Catalysis, 2012 , vol. 354, # 9 p. 1707 - 1711
Yield: ~92%

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8. Precursor and Product

precursor:

100-70-9

3731-51-9

100-69-6

586-98-1

274-59-9

4597-87-9

98-98-6

1452-63-7

4377-37-1

2524-52-9

873-69-8

1141-05-5

4377-35-9

5693-54-9

1141-06-6

6959-47-3

538-49-8

109-06-8

View all

product :

581-47-5

3433-37-2

4013-71-2

94-63-3

91-02-1

274-59-9

98-98-6

873-69-8

1452-77-3

5693-54-9

5520-39-8

2110-14-7

603-50-9

100-70-9

1193-96-0

1132-37-2

874-24-8

586-98-1

2116-62-3

3891-65-4

492-73-9

2726-92-3

7216-40-2

603-41-8

1141-06-6

View all

9. Other Information

9.0 BRN: 105341

9.1 Chemical Properties: Yellow liquid

9.2 Definition: ChEBI: A pyridinecarbaldehyde that is pyridine in which the hydrogen at position 2 is replaced by a formyl group.

9.3 Purification Methods: Purification is achieved by bubbling sulfur dioxide into a solution of 50g of the aldehyde in 250mL of boiled water, under nitrogen, at 0o, until precipitation is complete. The bisulfite addition compound is filtered off rapidly and, after washing with a little water, is refluxed in 17% HCl (200mL) under nitrogen until a clear solution is obtained. Neutralisation with NaHCO3 and extraction with ether separated the aldehyde which is recovered by drying the extract, then distilling twice, under nitrogen. [Kyte et al. J Chem Soc 4454 1960, Beilstein 21 I 287, 21 III/IV 3495, 21/7 V 293.]

9.4 Usage: Pyridine-2-carboxaldehyde, 99% is used as an Intermediate of Bisacodyl. It is also used as an intermediate in pharamceutical research, Intermediate in organicc synethesis.

9.5 Uses

2-Pyridinecarboxaldehyde has been used:

To synthesize chitosan based bifunctionalized adsorbent.
In the aldol addition reaction with pyruvate in the presence of 2-keto-3-deoxy-6-phosphogluconate aldolase (KDPG) catalyst to form (S)-4-hydroxy-2-keto-4-(2′-pyridyl)butyrate.
In the condensation reaction with (S)-(?)-α-methylbenzylamine and (R)-(+)-α-methylbenzylamine to synthesize two chiral (S)-(?)- and (R)-(+)Schiff base compounds.

It can also be combined with thiosemicarbazide to form 2-pyridinecarboxaldehyde thiosemicarbazone ligand (L) which can further complex with Ni(II) and Cu(II) salts (MX) to form [M(L)₂X₂] complexes.

10. Computational chemical data

Molecular Weight: 107.11g/mol
Molecular Formula: C₆H₅NO
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 107.037113783
Monoisotopic Mass: 107.037113783
Complexity: 82.6
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 30
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAACAjhlgY8gJIIEACoATx3xACCgCA3AiAI2CG4ZNgIIPLAlbGEIQhggADIyYcYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What are the Properties, Synthesis Methods, and Applications of 2-Pyridinecarboxaldehyde? Sep 02 2024
Introduction 2-Pyridinecarboxaldehyde is a significant organic compound with a molecular formula of C6H5NO and a molecular weight of 107.11. This compound has garnered attention due to its unique chem..
How is 2-Pyridinecarboxaldehyde synthesized? Feb 28 2023
Introduction 2-Pyridinecarboxaldehyde is a colorless to pale yellow transparent liquid. It is slightly harmful to water, so it should not be allowed to come into contact with groundwater, waterways, o..
What is the purpose of 2-Pyridinecarboxaldehyde and how is it used? Nov 03 2022
The product known as 2-Pyridinecarboxaldehyde can be used as a raw material for pharmaceuticals or chemicals, as well as an intermediate or chemical reagent in various industries. The specific nature ..

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