4-methoxy-3-nitrobenzonitrile

• ChemBase ID: 86786
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: [N+](=O)(c1c(ccc(c1)C#N)OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C#N
• InChI: InChI=1S/C8H6N2O3/c1-13-8-3-2-6(5-9)4-7(8)10(11)12/h2-4H,1H3
• InChIKey: ACAYRJJVKPMSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-nitrobenzonitrile
• IUPAC Traditional name: 4-methoxy-3-nitrobenzonitrile
• Synonyms: 4-Methoxy-3-nitrobenzonitrile; 3-Nitro-4-Methoxybenzonitrile

Database IDs

• CAS Number: 33224-23-6
• MDL Number: MFCD00221439
• PubChem SID: 162073902
• PubChem CID: 2800241

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: 16.612144 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%