ethyl 2-chloro-2,2-diphenylacetate

• ChemBase ID: 57382
• Molecular Formular: C16H15ClO2
• Molecular Mass: 274.7421
• Monoisotopic Mass: 274.0760574
• SMILES: C(c1ccccc1)(Cl)(c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccccc1)(c1ccccc1)Cl
• InChI: InChI=1S/C16H15ClO2/c1-2-19-15(18)16(17,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3
• InChIKey: MSBGLMWCKRSNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2,2-diphenylacetate
• IUPAC Traditional name: ethyl 2-chloro-2,2-diphenylacetate
• Synonyms: Ethyl chloro(diphenyl)acetate

Database IDs

• CAS Number: 52460-86-3
• MDL Number: MFCD12198105
• PubChem SID: 162062145
• PubChem CID: 240547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.414841
• LogD (pH = 7.4): 4.414841
• Log P: 4.414841
• Molar Refractivity: 76.0508 cm^3
• Polarizability: 29.863138 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false