2-chlorophenyl acetate

• ChemBase ID: 164496
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: c1cccc(c1Cl)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccccc1Cl
• InChI: InChI=1S/C8H7ClO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3
• InChIKey: CJPVPOYTTALCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorophenyl acetate
• IUPAC Traditional name: 2-chlorophenyl acetate
• Synonyms: Acetic Acid 2-Chlorophenyl Ester; o-Chloro-phenol Acetate; NSC 404080; o-Acetoxychlorobenzene; 2-Chlorophenyl Acetate

Database IDs

• CAS Number: 4525-75-1
• PubChem SID: 162258631
• PubChem CID: 20620

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: 16.670216 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid