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

• ChemBase ID: 284264
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: c1(c(ccc(c1)OC)CCl)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)CCl
• InChI: InChI=1S/C8H8Cl2O/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,5H2,1H3
• InChIKey: VCCMJKRDVTXQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12139149
• PubChem SID: 180669795
• PubChem CID: 14771757

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: 18.409771 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.476

Product Information

• Purity: 95%