3-amino-4-methylbenzonitrile

• ChemBase ID: 61670
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: C(#N)c1cc(c(cc1)C)N
• Canonical SMILES: N#Cc1ccc(c(c1)N)C
• InChI: InChI=1S/C8H8N2/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,10H2,1H3
• InChIKey: IEWMNQUBZPVSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylbenzonitrile
• IUPAC Traditional name: 3-amino-4-methylbenzonitrile
• Synonyms: 5-Cyano-2-methylaniline; 2-Amino-4-cyanotoluene; 3-Amino-4-methylbenzonitrile

Database IDs

• CAS Number: 60710-80-7
• MDL Number: MFCD04039781
• PubChem SID: 162027411
• PubChem CID: 7016428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5132412
• LogD (pH = 7.4): 1.51383
• Log P: 1.5138375
• Molar Refractivity: 41.5212 cm^3
• Polarizability: 15.066724 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.447

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%