methyl 2-chloro-2-phenylacetate

• ChemBase ID: 110899
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: COC(=O)C(Cl)c1ccccc1
• Canonical SMILES: COC(=O)C(c1ccccc1)Cl
• InChI: InChI=1S/C9H9ClO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3
• InChIKey: XOIOYHPJZJLTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-2-phenylacetate
• IUPAC Traditional name: methyl 2-chloro-2-phenylacetate
• Synonyms: methyl chloro(phenyl)acetate; METHYL-α-CHLOROPHENYLACETATE

Database IDs

• CAS Number: 7476-66-6
• MDL Number: MFCD00040996
• PubChem SID: 162096973
• PubChem CID: 139032

CALCULATED PROPERTIES

• Acid pKa: 19.782988
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3963215
• LogD (pH = 7.4): 2.3963215
• Log P: 2.3963215
• Molar Refractivity: 46.5239 cm^3
• Polarizability: 18.45549 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.133

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05216888

MP Biomedicals Rare Chemical collection