2-amino-3-methoxybenzonitrile

• ChemBase ID: 70944
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C(#N)c1c(c(ccc1)OC)N
• Canonical SMILES: COc1cccc(c1N)C#N
• InChI: InChI=1S/C8H8N2O/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4H,10H2,1H3
• InChIKey: KLCPAKMBBMVXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 148932-68-7
• MDL Number: MFCD09744022
• PubChem SID: 162036652
• PubChem CID: 11819199

CALCULATED PROPERTIES

• Acid pKa: 18.176226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8422983
• LogD (pH = 7.4): 0.84273916
• Log P: 0.84274477
• Molar Refractivity: 42.9432 cm^3
• Polarizability: 15.817732 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%