1-chloro-2-methoxy-3-nitrobenzene

• ChemBase ID: 75549
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: Clc1cccc(c1OC)[N+](=O)[O-]
• Canonical SMILES: COc1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,1H3
• InChIKey: MSBUQNLLSANFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methoxy-3-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-methoxy-3-nitrobenzene
• Synonyms: 2-Chloro-6-nitroanisole; 3-Chloro-2-methoxynitrobenzene 98%

Database IDs

• CAS Number: 80866-77-9
• MDL Number: MFCD00065066
• PubChem SID: 162040467
• PubChem CID: 548512

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: 44.6507 cm^3
• Polarizability: 16.72243 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant