3-amino-2-methylbenzonitrile

• ChemBase ID: 240927
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N#Cc1c(c(N)ccc1)C
• Canonical SMILES: N#Cc1cccc(c1C)N
• InChI: InChI=1S/C8H8N2/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,10H2,1H3
• InChIKey: BSMSSOYMWIEQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methylbenzonitrile
• IUPAC Traditional name: 3-amino-2-methylbenzonitrile
• Synonyms: 3-amino-2-methylbenzonitrile

Database IDs

• MDL Number: MFCD18389821
• PubChem SID: 164296837
• PubChem CID: 254842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5130242
• LogD (pH = 7.4): 1.5138272
• Log P: 1.5138375
• Molar Refractivity: 41.5212 cm^3
• Polarizability: 15.067862 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.587

Product Information

• Purity: 95%