Basic information
- CAS
26830-96-6- Standard SMILES
Cc1ccc(C#N)c(N)c1- InChIKey
LGNVAEIITHYWCG-UHFFFAOYSA-N- Molecular formula
- C8H8N2
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.06874826
Names & identifiers
- Preferred name
- 2-Amino-4-methylbenzonitrile
- IUPAC
- 2-amino-4-methylbenzonitrile
- English name
- 2-Amino-4-methylbenzonitrile
- Molecular formula
- C8H8N2
- Molecular weight
- 132.16
Names & synonyms
2-Amino-4-methylbenzonitrile26830-96-6EINECS 248-020-0DTXSID00181323RefChem:464331DTXCID10103814248-020-0MFCD001737062-Cyano-5-methylanilineBenzonitrile, 2-amino-4-methyl-2-Amino-4-Methyl-Benzonitrile6-Cyano-m-toluidine
Show more names
3-Amino-4-cyanotoluene2-Amino-4-methylbenzonitrile >2-Cyano-5-methylaniline, 3-Amino-4-cyanotoluene3-Amino-4-cyanotoluene 2-Cyano-5-methylaniline 6-Cyano-m-toluidine2-Cyano-5-methylaniline, 3-Amino-4-cyanotoluene, 6-Cyano-m-toluidine
4-METHYL-2-AMINOBENZONITRILE4-methylanthranilonitrile2-amino-4methylbenzonitrileSCHEMBL60977BIDD:GT00722-Amino-4-methyl benzonitrileorb3029829SCHEMBL4060179
Database identifiers
- CAS
26830-96-6- PubChem CID
- 2801276
- DTXSID
DTXSID00181323- EC Number
- 248-020-0
- Nikkaji
- J249.055B
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 156
Physicochemical properties
- Melting point
- 92 · 92-95 °C (lit.)
- Boiling point
- 150 · 150-152 °C(Press: 15 Torr)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- soluble in Methanol
- pka
- 1.94 · 1.94±0.10(Predicted)
- form
- Powder
- color
- Light yellow to Yellow to Orange
- InChI
- 1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3
- InChIKey
- LGNVAEIITHYWCG-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C#N)c(N)c1
- CAS DataBase Reference
- 26830 · 26830-96-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,T
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36-36/37
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3439
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T
- hazard_note
- Toxic
- safety_code
- 26-36-36/37
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses2-Amino-4-methylbenzonitrile was used in the synthesis of: 7-methyl-4-(phenylamino)quinazoline-2(1H)-seloneracemic aminoquinolines, potential acetylcholinesterase (AChE) inhibitors
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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Related reactions
47 records
Compound notes
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