5-bromo-2-iodobenzoic acid

• ChemBase ID: 6937
• Molecular Formular: C7H4BrIO2
• Molecular Mass: 326.91393
• Monoisotopic Mass: 325.84393937
• SMILES: c1(ccc(c(c1)C(=O)O)I)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)I
• InChI: InChI=1S/C7H4BrIO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: IGBNDUKRHPTOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-iodobenzoic acid
• IUPAC Traditional name: 5-bromo-2-iodobenzoic acid
• Synonyms: 5-Bromo-2-iodobenzoic acid; 5-Bromo-2-iodo-benzoic acid

Database IDs

• CAS Number: 21740-00-1
• MDL Number: MFCD00079717
• PubChem SID: 160970244
• PubChem CID: 302939

CALCULATED PROPERTIES

• Acid pKa: 3.1580787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0119543
• LogD (pH = 7.4): -0.124003805
• Log P: 3.3285258
• Molar Refractivity: 54.2995 cm^3
• Polarizability: 21.131365 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C; 161-163°C
• Hydrophobicity(logP): 3.293

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%