4-amino-3-methylbenzonitrile

• ChemBase ID: 68939
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: C(#N)c1cc(c(cc1)N)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)N
• InChI: InChI=1S/C8H8N2/c1-6-4-7(5-9)2-3-8(6)10/h2-4H,10H2,1H3
• InChIKey: MBZDCUMFFPWLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methylbenzonitrile
• IUPAC Traditional name: 4-amino-3-methylbenzonitrile
• Synonyms: 3-Methyl-4-aminobenzonitrile; 4-Amino-m-tolunitrile; 4-Cyano-o-toluidine; 4-Amino-3-methylbenzonitrile; 4-Amino-3-methylbenzonitrile; 4-氨基-3-甲基苯甲腈

Database IDs

• CAS Number: 78881-21-7
• EC Number: 000-000-0
• MDL Number: MFCD02093969
• Beilstein Number: 3235728
• PubChem SID: 162034669
• PubChem CID: 7010316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5137899
• LogD (pH = 7.4): 1.5138369
• Log P: 1.5138375
• Molar Refractivity: 41.5212 cm^3
• Polarizability: 15.065951 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-94°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%; 98%; 98+%