2-chloro-1-methoxy-3-nitrobenzene

• ChemBase ID: 67148
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(c(c(ccc1)[N+](=O)[O-])Cl)OC
• Canonical SMILES: COc1cccc(c1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c1-12-6-4-2-3-5(7(6)8)9(10)11/h2-4H,1H3
• InChIKey: XVBAPYDWAVGVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methoxy-3-nitrobenzene
• IUPAC Traditional name: 2-chloro-1-methoxy-3-nitrobenzene
• Synonyms: 2-Chloro-1-methoxy-3-nitrobenzene

Database IDs

• CAS Number: 3970-39-6
• MDL Number: MFCD11035883
• PubChem SID: 162032884
• PubChem CID: 12411827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3596034
• LogD (pH = 7.4): 2.3596034
• Log P: 2.3596034
• Molar Refractivity: 43.6465 cm^3
• Polarizability: 16.747684 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%