5-methoxy-2-nitrobenzonitrile

• ChemBase ID: 67909
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: C(#N)c1c(ccc(c1)OC)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c1-13-7-2-3-8(10(11)12)6(4-7)5-9/h2-4H,1H3
• InChIKey: GCXTYFJQZDWUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38469-84-0
• MDL Number: MFCD09056823
• PubChem SID: 162033644
• PubChem CID: 319474

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: 16.613268 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 97%