methyl 2-bromo-2-(2-chlorophenyl)acetate

• ChemBase ID: 70181
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: C(=O)(C(c1c(cccc1)Cl)Br)OC
• Canonical SMILES: COC(=O)C(c1ccccc1Cl)Br
• InChI: InChI=1S/C9H8BrClO2/c1-13-9(12)8(10)6-4-2-3-5-7(6)11/h2-5,8H,1H3
• InChIKey: HMBUCZUZRQQJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-2-(2-chlorophenyl)acetate
• IUPAC Traditional name: methyl 2-bromo-2-(2-chlorophenyl)acetate
• Synonyms: Methyl alpha-bromo-2-chlorophenylacetate; methyl bromo(2-chlorophenyl)acetate; α-Bromo-2-chloro benzeneacetic Acid Methyl Ester; Methyl α-Bromo-2-chlorobenzeneacetate; Methyl α-Bromo-2-chlorophenylacetate; Methyl 2-bromo-2-(2-chlorophenyl)acetate

Database IDs

• CAS Number: 115871-49-3; 85259-19-4
• MDL Number: MFCD08444353
• PubChem SID: 162035905
• PubChem CID: 10730282

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.1858616
• LogD (pH = 7.4): 3.1858616
• Log P: 3.1858616
• Molar Refractivity: 54.3122 cm^3
• Polarizability: 21.348982 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.437912
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Light-Yellow Oil
• Melting Point: 27 - 29°C
• Hydrophobicity(logP): 3.066

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%