3-(chloromethyl)phenyl acetate

• ChemBase ID: 237008
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(=O)(Oc1cc(CCl)ccc1)C
• Canonical SMILES: ClCc1cccc(c1)OC(=O)C
• InChI: InChI=1S/C9H9ClO2/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,6H2,1H3
• InChIKey: HREPEKPEKJXBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)phenyl acetate
• IUPAC Traditional name: 3-(chloromethyl)phenyl acetate
• Synonyms: 3-(chloromethyl)phenyl acetate

Database IDs

• MDL Number: MFCD11616926
• PubChem SID: 164292918
• PubChem CID: 10154348

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.167749
• LogD (pH = 7.4): 2.167749
• Log P: 2.167749
• Molar Refractivity: 47.0573 cm^3
• Polarizability: 18.430908 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%