2-amino-3-methylbenzonitrile

• ChemBase ID: 289334
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N#Cc1cccc(C)c1N
• Canonical SMILES: N#Cc1cccc(c1N)C
• InChI: InChI=1S/C8H8N2/c1-6-3-2-4-7(5-9)8(6)10/h2-4H,10H2,1H3
• InChIKey: PQXGRUUJIFRFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69797-49-5
• PubChem SID: 180674865
• PubChem CID: 10855494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5135598
• LogD (pH = 7.4): 1.513834
• Log P: 1.5138375
• Molar Refractivity: 41.5212 cm^3
• Polarizability: 15.068089 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%