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

• ChemBase ID: 796460
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: O(C(=O)Cc1c(c(ccc1)Cl)Br)C
• Canonical SMILES: COC(=O)Cc1cccc(c1Br)Cl
• InChI: InChI=1S/C9H8BrClO2/c1-13-8(12)5-6-3-2-4-7(11)9(6)10/h2-4H,5H2,1H3
• InChIKey: RLMYEDFMDPQDTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-bromo-3-chlorophenyl)acetate
• IUPAC Traditional name: methyl 2-(2-bromo-3-chlorophenyl)acetate
• Synonyms: Methyl 2-broMo-3-chlorophenylacetate

Database IDs

• CAS Number: 41024-33-3

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: 21.44294 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%