1-chloro-2-methoxy-5-methyl-4-nitrobenzene

• ChemBase ID: 293053
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: O=[N+](c1c(C)cc(Cl)c(OC)c1)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1Cl)C
• InChI: InChI=1S/C8H8ClNO3/c1-5-3-6(9)8(13-2)4-7(5)10(11)12/h3-4H,1-2H3
• InChIKey: CNOXJOUJOZTIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methoxy-5-methyl-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-methoxy-5-methyl-4-nitrobenzene
• Synonyms: 1-Chloro-2-methoxy-5-methyl-4-nitrobenzene

Database IDs

• CAS Number: 62492-41-5
• PubChem SID: 180678584
• PubChem CID: 12325878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8730247
• LogD (pH = 7.4): 2.8730247
• Log P: 2.8730247
• Molar Refractivity: 48.6877 cm^3
• Polarizability: 18.468252 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%