3,5-dibromo-2-chlorobenzoic acid

• ChemBase ID: 57975
• Molecular Formular: C7H3Br2ClO2
• Molecular Mass: 314.35852
• Monoisotopic Mass: 311.81883102
• SMILES: c1c(cc(c(c1C(=O)O)Cl)Br)Br
• Canonical SMILES: Brc1cc(Br)c(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H3Br2ClO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
• InChIKey: AXIYETPARSBPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-chlorobenzoic acid
• IUPAC Traditional name: 3,5-dibromo-2-chlorobenzoic acid
• Synonyms: 3,5-Dibromo-2-chlorobenzoic acid

Database IDs

• MDL Number: MFCD07780692
• PubChem SID: 162062738
• PubChem CID: 302960

CALCULATED PROPERTIES

• Acid pKa: 2.8009596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1323237
• LogD (pH = 7.4): 0.2784089
• Log P: 3.7723787
• Molar Refractivity: 53.3646 cm^3
• Polarizability: 20.78394 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false