3-bromo-4-iodobenzoic acid

• ChemBase ID: 257222
• Molecular Formular: C7H4BrIO2
• Molecular Mass: 326.91393
• Monoisotopic Mass: 325.84393937
• SMILES: C(=O)(c1cc(c(cc1)I)Br)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)I
• InChI: InChI=1S/C7H4BrIO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
• InChIKey: XTSUGBHLVDLGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-iodobenzoic acid
• IUPAC Traditional name: 3-bromo-4-iodobenzoic acid
• Synonyms: 3-bromo-4-iodobenzoic acid

Database IDs

• CAS Number: 249647-24-3; 249647-25-4
• MDL Number: MFCD06808825
• PubChem SID: 164313132
• PubChem CID: 16640907

CALCULATED PROPERTIES

• Acid pKa: 3.9038699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7265604
• LogD (pH = 7.4): 0.11693818
• Log P: 3.3285258
• Molar Refractivity: 54.2995 cm^3
• Polarizability: 21.13405 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 4.003

Product Information

• Purity: 95%; 95+%