methyl 2-(5-bromo-2-chlorophenyl)acetate

• ChemBase ID: 294757
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: COC(=O)Cc1c(Cl)ccc(Br)c1
• Canonical SMILES: COC(=O)Cc1cc(Br)ccc1Cl
• InChI: InChI=1S/C9H8BrClO2/c1-13-9(12)5-6-4-7(10)2-3-8(6)11/h2-4H,5H2,1H3
• InChIKey: GINLBXIFGQVBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-bromo-2-chlorophenyl)acetate
• IUPAC Traditional name: methyl 2-(5-bromo-2-chlorophenyl)acetate
• Synonyms: Methyl 2-(5-bromo-2-chlorophenyl)acetate

Database IDs

• CAS Number: 203314-33-4
• MDL Number: MFCD16038439
• PubChem SID: 180680288
• PubChem CID: 45108172

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1296854
• LogD (pH = 7.4): 3.1296854
• Log P: 3.1296854
• Molar Refractivity: 54.5623 cm^3
• Polarizability: 21.42929 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%