methyl 2-(2-bromo-4-chlorophenyl)acetate

• ChemBase ID: 274337
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: c1(c(CC(=O)OC)ccc(c1)Cl)Br
• Canonical SMILES: COC(=O)Cc1ccc(cc1Br)Cl
• InChI: InChI=1S/C9H8BrClO2/c1-13-9(12)4-6-2-3-7(11)5-8(6)10/h2-3,5H,4H2,1H3
• InChIKey: LRGRTSYKKXHITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-bromo-4-chlorophenyl)acetate
• IUPAC Traditional name: methyl 2-(2-bromo-4-chlorophenyl)acetate
• Synonyms: methyl 2-(2-bromo-4-chlorophenyl)acetate; 2'-Bromo-4-chlorophenylacetic acid methyl ester

Database IDs

• CAS Number: 24091-92-7
• MDL Number: MFCD06658159
• PubChem SID: 164330247
• PubChem CID: 24721204

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: 21.42833 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.396

Product Information

• Purity: 95%; 97%