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

• ChemBase ID: 67888
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: C(=O)(C(c1c(cccc1)Cl)Cl)OC
• Canonical SMILES: COC(=O)C(c1ccccc1Cl)Cl
• InChI: InChI=1S/C9H8Cl2O2/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h2-5,8H,1H3
• InChIKey: BUGNHCGQRDZRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90055-47-3
• MDL Number: MFCD08061395
• PubChem SID: 162033623
• PubChem CID: 10998506

CALCULATED PROPERTIES

• Acid pKa: 18.624762
• 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: 20.384813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%