4-amino-2-methoxybenzonitrile

• ChemBase ID: 294453
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: N#Cc1ccc(N)cc1OC
• Canonical SMILES: COc1cc(N)ccc1C#N
• InChI: InChI=1S/C8H8N2O/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,10H2,1H3
• InChIKey: KTDRJLRJAHBQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methoxybenzonitrile
• IUPAC Traditional name: 4-amino-2-methoxybenzonitrile
• Synonyms: 4-Amino-2-methoxybenzonitrile

Database IDs

• CAS Number: 7251-09-4
• PubChem SID: 180679984
• PubChem CID: 232735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8427163
• LogD (pH = 7.4): 0.8427444
• Log P: 0.84274477
• Molar Refractivity: 42.9432 cm^3
• Polarizability: 15.816667 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%