2-[2-(chloromethyl)phenyl]ethyl acetate

• ChemBase ID: 84798
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: O=C(OCCc1c(cccc1)CCl)C
• Canonical SMILES: ClCc1ccccc1CCOC(=O)C
• InChI: InChI=1S/C11H13ClO2/c1-9(13)14-7-6-10-4-2-3-5-11(10)8-12/h2-5H,6-8H2,1H3
• InChIKey: WUWXXNMIFWZJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(chloromethyl)phenyl]ethyl acetate
• IUPAC Traditional name: 2-[2-(chloromethyl)phenyl]ethyl acetate
• Synonyms: 2-(chloromethyl)phenethyl acetate

Database IDs

• MDL Number: MFCD01570884
• PubChem SID: 162071914
• PubChem CID: 2794928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5229247
• LogD (pH = 7.4): 2.5229247
• Log P: 2.5229247
• Molar Refractivity: 56.6473 cm^3
• Polarizability: 22.120008 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true