4-amino-3-methoxybenzonitrile

• ChemBase ID: 51721
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: N#Cc1cc(c(cc1)N)OC
• Canonical SMILES: COc1cc(C#N)ccc1N
• InChI: InChI=1S/C8H8N2O/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4H,10H2,1H3
• InChIKey: SCXGWOFGMVEUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methoxybenzonitrile
• IUPAC Traditional name: 4-amino-3-methoxybenzonitrile
• Synonyms: 3-methoxy-4-aminobenzonitrile; 4-Amino-3-methoxybenzenecarbonitrile; 4-Amino-3-methoxybenzonitrile

Database IDs

• CAS Number: 177476-76-5
• MDL Number: MFCD13250177
• PubChem SID: 162056484
• PubChem CID: 11815931

CALCULATED PROPERTIES

• Acid pKa: 19.574818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8426814
• LogD (pH = 7.4): 0.842744
• Log P: 0.84274477
• Molar Refractivity: 42.9432 cm^3
• Polarizability: 15.81563 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%