3D Mol Similar

5-AMINO-2-METHYLBENZONITRILE

: Iupac Name：5-amino-2-methylbenzonitrile; CAS No.: 50670-64-9; Molecular Weight：132.166; Modify Date.: 2022-11-23 04:57; Introduction:
5-AMINO-2-METHYLBENZONITRILE, with the chemical formula C8H8N2 and CAS registry number 50670-64-9, is a compound known for its applications in various chemical processes. This solid, also referred to as 5-Aminoisophthalonitrile, is characterized by its amino and methyl functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals and dyes, offering a versatile platform for the introduction of amino and methyl moieties into different molecules.
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1. Names and Identifiers

: 1.1 Name; 5-AMINO-2-METHYLBENZONITRILE; 1.2 Synonyms; 2-METHYL-5-AMINOBENZONITRILE 3-Cyano-4-methylaniline, 4-Amino-2-cyanotoluene 4-AMino-2-cyanotoluene 5-AMINO-2-METHYLBENZENECARBONITRILE 5-AMINO-2-METHYLBENZONITRILE 5-Amino-o-tolunitrile TIMTEC-BB SBB002351

1.3 CAS No.: 50670-64-9

1.4 CID: 2735365

1.5 Molecular Formula: C8H8N2 (isomer)

1.6 Inchi: InChI=1S/C8H8N2/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,10H2,1H3

1.7 InChIkey: YDZVQWCVKXYGIU-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C=C(C=C1)N)C#N

1.9 Isomers Smiles: CC1=C(C=C(C=C1)N)C#N

2. Properties

2.1 Density: 1.1

2.1 Melting point: 88-91 °C(lit.)

2.1 Boiling point: 300.3°C at 760 mmHg

2.1 Refractive index: 1.575

2.1 Flash Point: 135.4°C

2.1 PSA: 49.81000

2.1 logP: 2.03008

2.1 Appearance: Yellow to brown Powder

2.2 Storage: Ambient temperatures.

2.3 Color/Form: Yellow to brown

3. Safety and Handling

3.1 Hazard Codes: Xi;T

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-36

3.1 Packing Group: III

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315-H319-H335

3.1 RIDADR: UN 3439 6.1/PG III

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes:Xi,T
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
WGK Germany:3
HazardClass:IRRITANT
Hazard Note:Toxic

3.2 Specification: Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing

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 – 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/…if 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

50670-64-9Total: 3 Synthesis Route

939-83-3 42 Suppliers

50670-64-9 33 Suppliers

Literatures:
AVENTIS PHARMACEUTICALS INC. Patent: WO2005/97750 A1, 2005 ; Location in patent: Page/Page column 69 ; WO 2005/097750 A1
Yield: ~93%

529-19-1 77 Suppliers

50670-64-9 33 Suppliers

Literatures:
Chang, Yuan Jay; Chow, Tahsin J. Journal of Materials Chemistry, 2011 , vol. 21, # 26 p. 9523 - 9531
Yield: null

7745-91-7 116 Suppliers

50670-64-9 33 Suppliers

Literatures:
Schareina, Thomas; Zapf, Alexander; Beller, Matthias Tetrahedron Letters, 2005 , vol. 46, # 15 p. 2585 - 2588
Yield: ~70%

6. Precursor and Product

precursor:

7745-91-7

939-83-3

529-19-1

product :

79669-49-1

523977-64-2

2840-04-2

156001-53-5

90326-54-8

156001-51-3

52107-68-3

52107-54-7

7. Computational chemical data

Molecular Weight: 132.166g/mol
Molecular Formula: C₈H₈N₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 132.068748264
Monoisotopic Mass: 132.068748264
Complexity: 156
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 49.8
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: AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADAiBGAAywIBAAACQBiRCQACiAAAgAgAIiAAAZIgIoCKAkZGAIABgkAAIyA8QgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

8. Recommended Suppliers

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Dayang Chem (Hangzhou) Co., Ltd. Diamond member

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5-Amino-2-Methylbenzonitrile

Purity:99%Packing: 200kg/bag FOB
Price: 3 USD/kilogram
Time: 2024/06/17

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Jiaxing Isen Chemical Co.,Ltd Audited Suppliers

Products:Pharmaceutical intermediates
Tel:86-573-85280080

5-AMINO-2-METHYLBENZONITRILE

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2022/05/26

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Shanghai Hope Chem Co., Ltd. Audited Suppliers

Products:Shanghai Hope Chem Co., Ltd. was founded in 2014 with registered capital of RMB 2 million Yuan.
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5-Amino-2-methylbenzonitrile

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2018/11/21

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Shijiazhuang Sdyano Fine Chemical Co., Ltd Audited Suppliers

Products:Pharmaceutical Intermediates,Liquid Crystal Intermediates,Single Liquid Crystal,PDLC Liquid Crystal,OLED Organic Light Emitting Display.
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5-AMINO-2-METHYLBENZONITRILE