4-chloro-2-(chloromethyl)-1-methoxybenzene

• ChemBase ID: 250250
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: c1(c(ccc(c1)Cl)OC)CCl
• Canonical SMILES: ClCc1cc(Cl)ccc1OC
• InChI: InChI=1S/C8H8Cl2O/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,5H2,1H3
• InChIKey: UWRGQGVLSLNMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)-1-methoxybenzene
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)-1-methoxybenzene
• Synonyms: 4-chloro-2-(chloromethyl)-1-methoxybenzene

Database IDs

• CAS Number: 7035-11-2
• MDL Number: MFCD02182262
• PubChem SID: 164306160
• PubChem CID: 6946753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0068612
• LogD (pH = 7.4): 3.0068612
• Log P: 3.0068612
• Molar Refractivity: 47.1929 cm^3
• Polarizability: 18.39738 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.476

Product Information

• Purity: 95%