methyl 2-chloro-2-(3-chlorophenyl)acetate

• ChemBase ID: 274746
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: C(=O)(C(c1cc(Cl)ccc1)Cl)OC
• Canonical SMILES: COC(=O)C(c1cccc(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl2O2/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,8H,1H3
• InChIKey: XVNGCYNGUGKRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-2-(3-chlorophenyl)acetate
• IUPAC Traditional name: methyl 2-chloro-2-(3-chlorophenyl)acetate
• Synonyms: methyl 2-chloro-2-(3-chlorophenyl)acetate

Database IDs

• MDL Number: MFCD16694230
• PubChem SID: 164330656
• PubChem CID: 53429635

CALCULATED PROPERTIES

• Acid pKa: 19.181814
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0003662
• LogD (pH = 7.4): 3.0003662
• Log P: 3.0003662
• Molar Refractivity: 51.3287 cm^3
• Polarizability: 20.379742 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.846

Product Information

• Purity: 95%