2-amino-4-methoxybenzonitrile

• ChemBase ID: 70799
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C(#N)c1c(cc(cc1)OC)N
• Canonical SMILES: COc1ccc(c(c1)N)C#N
• InChI: InChI=1S/C8H8N2O/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,10H2,1H3
• InChIKey: AUCDLHDDGNGDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38487-85-3
• MDL Number: MFCD05149246
• PubChem SID: 162036509
• PubChem CID: 3723128

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.8427434
• Log P: 0.84274477
• Molar Refractivity: 42.9432 cm^3
• Polarizability: 15.816021 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.340857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84263676

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.074

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%