methyl 2-(4-bromophenyl)-2-chloroacetate

• ChemBase ID: 274986
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: C(=O)(C(c1ccc(cc1)Br)Cl)OC
• Canonical SMILES: COC(=O)C(c1ccc(cc1)Br)Cl
• InChI: InChI=1S/C9H8BrClO2/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,8H,1H3
• InChIKey: NSGPRRIZASKEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromophenyl)-2-chloroacetate
• IUPAC Traditional name: methyl 2-(4-bromophenyl)-2-chloroacetate
• Synonyms: methyl 2-(4-bromophenyl)-2-chloroacetate

Database IDs

• MDL Number: MFCD16694232
• PubChem SID: 164330896
• PubChem CID: 12921309

CALCULATED PROPERTIES

• Acid pKa: 19.54473
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.165074
• LogD (pH = 7.4): 3.165074
• Log P: 3.165074
• Molar Refractivity: 54.1467 cm^3
• Polarizability: 21.387545 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.996

Product Information

• Purity: 95%