4-(chloromethyl)-1,2-diethoxybenzene

• ChemBase ID: 231727
• Molecular Formular: C11H15ClO2
• Molecular Mass: 214.6886
• Monoisotopic Mass: 214.0760574
• SMILES: c1(c(ccc(c1)CCl)OCC)OCC
• Canonical SMILES: CCOc1cc(CCl)ccc1OCC
• InChI: InChI=1S/C11H15ClO2/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-7H,3-4,8H2,1-2H3
• InChIKey: TXBSWQWDLFJQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,2-diethoxybenzene
• IUPAC Traditional name: 4-(chloromethyl)-1,2-diethoxybenzene
• Synonyms: 4-Chloromethyl-1,2-diethoxy-benzene

Database IDs

• CAS Number: 27472-20-4
• MDL Number: MFCD03988543
• PubChem SID: 164287637
• PubChem CID: 2434831

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.9587612
• LogD (pH = 7.4): 2.9587612
• Log P: 2.9587612
• Molar Refractivity: 58.3485 cm^3
• Polarizability: 22.706432 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.42

Product Information

• Purity: 95%