4-bromo-2-iodobenzoic acid

• ChemBase ID: 180214
• Molecular Formular: C7H4BrIO2
• Molecular Mass: 326.91393
• Monoisotopic Mass: 325.84393937
• SMILES: c1(c(cc(cc1)Br)I)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)I)C(=O)O
• InChI: InChI=1S/C7H4BrIO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
• InChIKey: JYNKVVLDGGRVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-iodobenzoic acid
• IUPAC Traditional name: 4-bromo-2-iodobenzoic acid
• Synonyms: 2-iodo-4-bromobenzoic acid; 4-bromo-2-iodobenzoic acid

Database IDs

• CAS Number: 1133123-02-0
• MDL Number: MFCD12767500
• PubChem SID: 164236124
• PubChem CID: 19091504

CALCULATED PROPERTIES

• Acid pKa: 3.2674315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1148095
• LogD (pH = 7.4): -0.10427173
• Log P: 3.3285258
• Molar Refractivity: 54.2995 cm^3
• Polarizability: 21.131392 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.293

Product Information

• Purity: 95%