3-bromo-2-iodobenzoic acid

• ChemBase ID: 238306
• Molecular Formular: C7H4BrIO2
• Molecular Mass: 326.91393
• Monoisotopic Mass: 325.84393937
• SMILES: c1(c(c(Br)ccc1)I)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1I)Br
• InChI: InChI=1S/C7H4BrIO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
• InChIKey: RBFCXOXAEIWXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-iodobenzoic acid
• IUPAC Traditional name: 3-bromo-2-iodobenzoic acid
• Synonyms: 3-bromo-2-iodobenzoic acid

Database IDs

• CAS Number: 503821-94-1
• MDL Number: MFCD15527220
• PubChem SID: 164294216
• PubChem CID: 11232662

CALCULATED PROPERTIES

• Acid pKa: 3.1539288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0080773
• LogD (pH = 7.4): -0.12467483
• Log P: 3.3285258
• Molar Refractivity: 54.2995 cm^3
• Polarizability: 21.13783 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.293

Product Information

• Purity: 95%; 95+%