1,2-dichloro-5-methoxy-3-methylbenzene

• ChemBase ID: 180264
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: c1(c(c(cc(c1)OC)C)Cl)Cl
• Canonical SMILES: COc1cc(C)c(c(c1)Cl)Cl
• InChI: InChI=1S/C8H8Cl2O/c1-5-3-6(11-2)4-7(9)8(5)10/h3-4H,1-2H3
• InChIKey: WBNDZXZRTDXDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-5-methoxy-3-methylbenzene
• IUPAC Traditional name: 1,2-dichloro-5-methoxy-3-methylbenzene
• Synonyms: 5-methoxy-2,3-dichlorotoluene

Database IDs

• CAS Number: 112369-07-0
• PubChem SID: 164236174
• PubChem CID: 53414191

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5370853
• LogD (pH = 7.4): 3.5370853
• Log P: 3.5370853
• Molar Refractivity: 47.172 cm^3
• Polarizability: 18.406046 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true