3-(2-bromo-5-chlorophenyl)propanoic acid

• ChemBase ID: 235524
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: c1(c(ccc(c1)Cl)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc(Cl)ccc1Br
• InChI: InChI=1S/C9H8BrClO2/c10-8-3-2-7(11)5-6(8)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13)
• InChIKey: OLEPCMSCBNSTMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-5-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2-bromo-5-chlorophenyl)propanoic acid
• Synonyms: 3-(2-bromo-5-chlorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD18390610
• PubChem SID: 164291434
• PubChem CID: 58221928

CALCULATED PROPERTIES

• Acid pKa: 3.1583614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1120527
• LogD (pH = 7.4): -0.024123678
• Log P: 3.42836
• Molar Refractivity: 54.3942 cm^3
• Polarizability: 21.201284 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.479

Product Information

• Purity: 95%