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

• ChemBase ID: 798001
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(c(cc(c(c1)[N+](=O)[O-])OC)C)Cl
• Canonical SMILES: COc1cc(C)c(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H8ClNO3/c1-5-3-8(13-2)7(10(11)12)4-6(5)9/h3-4H,1-2H3
• InChIKey: NYKGERLHQSWZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101080-03-9

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: 18.44396 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%