4-chlorophenyl acetate

• ChemBase ID: 816149
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(C)Oc1ccc(cc1)Cl
• Canonical SMILES: CC(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
• InChIKey: KEUPLGRNURQXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl acetate
• IUPAC Traditional name: 4-chlorophenyl acetic acid
• Synonyms: 4-CHLOROPHENOL ACETATE

Database IDs

• CAS Number: 876-27-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1845515
• LogD (pH = 7.4): 2.1845515
• Log P: 2.1845515
• Molar Refractivity: 41.9952 cm^3
• Polarizability: 16.64338 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%