2-bromo-4-iodobenzoic acid

• ChemBase ID: 289230
• Molecular Formular: C7H4BrIO2
• Molecular Mass: 326.91393
• Monoisotopic Mass: 325.84393937
• SMILES: OC(=O)c1c(Br)cc(I)cc1
• Canonical SMILES: Ic1ccc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C7H4BrIO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: APGWJGNOWJHSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-iodobenzoic acid
• IUPAC Traditional name: 2-bromo-4-iodobenzoic acid
• Synonyms: 2-Bromo-4-iodobenzoic acid

Database IDs

• CAS Number: 28547-29-7
• MDL Number: MFCD11520409
• PubChem SID: 180674761
• PubChem CID: 20373981

CALCULATED PROPERTIES

• Acid pKa: 3.2204485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0704635
• LogD (pH = 7.4): -0.113249786
• Log P: 3.3285258
• Molar Refractivity: 54.2995 cm^3
• Polarizability: 21.130377 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%