2-amino-4-methylbenzonitrile

• ChemBase ID: 68700
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: C(#N)c1c(cc(cc1)C)N
• Canonical SMILES: N#Cc1ccc(cc1N)C
• InChI: InChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3
• InChIKey: LGNVAEIITHYWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylbenzonitrile
• IUPAC Traditional name: 2-amino-4-methylbenzonitrile
• Synonyms: 2-Amino-4-methylbenzonitrile; 2-Cyano-5-methylaniline; 3-Amino-4-cyanotoluene; 2-Amino-4-methylbenzonitrile; 2-氨基-4-甲基苯甲腈

Database IDs

• CAS Number: 26830-96-6
• EC Number: 248-020-0
• MDL Number: MFCD00173706
• PubChem SID: 24852825; 162034430
• PubChem CID: 2801276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5132514
• LogD (pH = 7.4): 1.5138301
• Log P: 1.5138375
• Molar Refractivity: 41.5212 cm^3
• Polarizability: 15.067767 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 91-93°C; 91-93°C; 92-95 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 97%; 98%
• Linear Formula: H2NC6H3(CH3)CN

DETAILS

Sigma Aldrich - 214280

Packaging
1, 5 g in glass bottle