1-chloro-2-methoxy-4-nitrobenzene

• ChemBase ID: 75217
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: [N+](=O)(c1ccc(c(c1)OC)Cl)[O-]
• Canonical SMILES: COc1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3
• InChIKey: JXIJUAWSDBACEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methoxy-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-methoxy-4-nitrobenzene
• Synonyms: 1-Chloro-2-methoxy-4-nitro-benzene; 2-Methoxy-4-nitrochlorobenzene; 4-Chloro-3-methoxynitrobenzene; 2-Chloro-5-nitroanisole

Database IDs

• CAS Number: 1009-36-5
• MDL Number: MFCD00079739
• PubChem SID: 162040135
• PubChem CID: 70519

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: 16.720774 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Brown Solid
• Melting Point: 79-82°C; 82-83°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%