5-chloro-2-iodobenzoic acid

• ChemBase ID: 7191
• Molecular Formular: C7H4ClIO2
• Molecular Mass: 282.46293
• Monoisotopic Mass: 281.89445505
• SMILES: c1(cc(c(cc1)I)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)I
• InChI: InChI=1S/C7H4ClIO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: NRPQWTVTBCRPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-iodobenzoic acid
• IUPAC Traditional name: 5-chloro-2-iodobenzoic acid
• Synonyms: 5-Chloro-2-iodobenzoic acid

Database IDs

• CAS Number: 13421-00-6
• MDL Number: MFCD00079733
• PubChem SID: 160970498
• PubChem CID: 139451

CALCULATED PROPERTIES

• Acid pKa: 3.1197703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8115391
• LogD (pH = 7.4): -0.29470563
• Log P: 3.163818
• Molar Refractivity: 51.4815 cm^3
• Polarizability: 19.976107 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C; 172-174°C
• Hydrophobicity(logP): 3.118

Safety Information

• TSCA Listed: false

Product Information

• Purity: 95%; 98%