3D Mol Similar

6-Bromopicolinic acid

: Iupac Name：6-bromopyridine-2-carboxylic acid; CAS No.: 21190-87-4; Molecular Weight：202.00546; Modify Date.: 2022-11-22 16:25; Introduction:
6-Bromopicolinic acid, with the chemical formula C6H4BrNO2 and CAS registry number 21190-87-4, is a compound known for its applications in various chemical processes. This white crystalline solid is characterized by its bromine and carboxylic acid functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals and agrochemicals. 6-Bromopicolinic acid is also used as a ligand in coordination chemistry and as a catalyst in organic reactions. It has been studied for its potential antimicrobial and anticancer properties. Further research is being conducted to explore its potential applications in other fields.
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1. Names and Identifiers

: 1.1 Name; 6-Bromopicolinic acid; 1.2 Synonyms; 2-bromo-6-pyridinecarboxylic acid 2-BroMo-6-pyridinecorboxylc 2-bromo-pyridine-6-carboxylic acid 2-Pyridinecarboxylic acid, 6-bromo- 6-Bromo-2-pyridine carboxylic acid 6-Bromo-2-pyridinecarboxylic acid 6-BroMopicolinic acid 5GR 6-Bromopicolinic acid, 2-Bromo-6-carboxypyridine 6-Bromopicolinic acid, 6-Bromo-2-pyridinecarboxylic acid 6-BroMopyridine-2-carboxlic acid 6-Bromopyridine-2-carboxylic a 6-bromopyridine-2-carboxylic acid 6-Bromopyridine-2-carboxylic acid,6-Bromopicolinic acid 6-BROMOPYRIDINE-2-FORMIC ACID MFCD00093197 RARECHEM AL BE 0899; View all

1.3 CAS No.: 21190-87-4

1.4 CID: 593919

1.5 EINECS(EC#): 628-217-1

1.6 Molecular Formula: C6H4BrNO2 (isomer)

1.7 Inchi: InChI=1S/C6H4BrNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)

1.8 InChIkey: XURXQNUIGWHWHU-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 1.813

2.1 Melting point: 192-194℃

2.1 Boiling point: 352.8 °C at 760 mmHg

2.1 Refractive index: 1.617

2.1 Flash Point: 167.2 °C

2.1 Precise Quality: 200.94300

2.1 PSA: 50.19000

2.1 logP: 1.54230

2.1 Appearance: Off-white to tan Powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Light yellow Cryst 6-Bromopicolinic acid Preparation Products And Raw materials Preparation Products

2.4 Color/Form: Off-white to tan

2.5 pKa: 3.25±0.10(Predicted)

2.6 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Safety and Handling

3.1 Symbol: GHS07

3.1 Hazard Codes: Xi

3.1 Signal Word: Warning

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S37/39

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315-H319-H335

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	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. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

21190-87-4Total: 6 Synthesis Route

626-05-1 242 Suppliers

21190-87-4 233 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 16, p. 1485,1491
Yield: null

5315-25-3 270 Suppliers

21190-87-4 233 Suppliers

Literatures:
Funeriu, Daniel P.; Lehn, Jean-Marie; Baum, Gerhard; Fenske, Dieter Chemistry - A European Journal, 1997 , vol. 3, # 1 p. 99 - 104
Yield: ~74%

1824-81-3 258 Suppliers

21190-87-4 233 Suppliers

Literatures:
Tetrahedron Letters, , vol. 42, # 35 p. 6113 - 6115
Yield: null

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6. Precursor and Product

precursor:

626-05-1

1824-81-3

124-38-9

26218-75-7

166953-27-1

5315-25-3

product :

25194-52-9

86696-72-2

863704-60-3

23628-31-1

21190-88-5

86696-70-0

39774-28-2

34160-40-2

892548-14-0

337535-94-1

62031-16-7

94781-88-1

19798-81-3

479225-16-6

13538-41-5

329946-26-1

33674-96-3

153435-70-2

36052-26-3

1061750-15-9

122918-25-6

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7. Other Information

7.0 Chemical Properties: Light yellow Cryst

7.1 Uses: Used in synthesis of chiral 2,2′-dipyidylamines

8. Computational chemical data

Molecular Weight: 202.00546g/mol
Molecular Formula: C₆H₄BrNO₂
Compound Is Canonicalized: True
XLogP3-AA: 1.7
Exact Mass: 200.94254
Monoisotopic Mass: 200.94254
Complexity: 140
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 50.2
Heavy Atom Count: 10
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: AAADcYBiMAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgBACAABOAiBlgAwiJIIEgCoASTyTASCgCAnAiQImCGwbPgKJvLAlbGEcQhkwAHY25eYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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6-Bromopicolinic acid