2-chloro-1-methoxy-4-nitrobenzene

• ChemBase ID: 7532
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1cc(c(cc1[N+](=O)[O-])Cl)OC
• Canonical SMILES: COc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
• InChIKey: DLJPNXLHWMRQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methoxy-4-nitrobenzene
• IUPAC Traditional name: 2-chloro-4-nitroanisole
• Synonyms: 2-chloro-1-methoxy-4-nitrobenzene; 2-Chloro-4-nitroanisole

Database IDs

• CAS Number: 4920-79-0
• MDL Number: MFCD00060681
• PubChem SID: 160970839
• PubChem CID: 21027

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: 16.719612 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%