3-methoxy-4-nitrobenzonitrile

• ChemBase ID: 42827
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: [N+](=O)(c1c(cc(C#N)cc1)OC)[O-]
• Canonical SMILES: COc1cc(C#N)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,1H3
• InChIKey: LCBUSDDLYBHQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-nitrobenzonitrile
• IUPAC Traditional name: 3-methoxy-4-nitrobenzonitrile
• Synonyms: 5-Cyano-2-nitroanisole; 4-Cyano-2-methoxynitrobenzene; 3-Methoxy-4-nitrobenzonitrile; 3-Methoxy-4-nitrobenzenecarbonitrile

Database IDs

• CAS Number: 177476-75-4
• MDL Number: MFCD11977368
• PubChem SID: 162047590
• PubChem CID: 10899227

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6116549
• LogD (pH = 7.4): 1.6116549
• Log P: 1.6116549
• Molar Refractivity: 44.5633 cm^3
• Polarizability: 16.612904 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 126 °C; 125-126°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%