1-chloro-3-(chloromethyl)-5-methoxybenzene

• ChemBase ID: 797977
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: c1(cc(cc(c1)OC)CCl)Cl
• Canonical SMILES: ClCc1cc(OC)cc(c1)Cl
• InChI: InChI=1S/C8H8Cl2O/c1-11-8-3-6(5-9)2-7(10)4-8/h2-4H,5H2,1H3
• InChIKey: QSHIZISXBATBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(chloromethyl)-5-methoxybenzene
• IUPAC Traditional name: 1-chloro-3-(chloromethyl)-5-methoxybenzene
• Synonyms: 1-Chloro-3-chloromethyl-5-methoxy-benzene

Database IDs

• CAS Number: 178486-30-1

CALCULATED PROPERTIES

• Log P: 3.0068612
• Molar Refractivity: 47.1929 cm^3
• Polarizability: 18.40595 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0068612
• LogD (pH = 7.4): 3.0068612

PROPERTIES

Product Information

• Purity: 98%