3-chloro-5-iodobenzoic acid

• ChemBase ID: 79205
• Molecular Formular: C7H4ClIO2
• Molecular Mass: 282.46293
• Monoisotopic Mass: 281.89445505
• SMILES: O=C(c1cc(cc(c1)I)Cl)O
• Canonical SMILES: Clc1cc(I)cc(c1)C(=O)O
• InChI: InChI=1S/C7H4ClIO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
• InChIKey: LFLGQMGSWYRAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-iodobenzoic acid
• IUPAC Traditional name: 3-chloro-5-iodobenzoic acid
• Synonyms: 3-Chloro-5-iodobenzoic acid

Database IDs

• CAS Number: 289039-25-4
• MDL Number: MFCD00672966
• PubChem SID: 162043968
• PubChem CID: 40428783

CALCULATED PROPERTIES

• Acid pKa: 3.7644749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4273049
• LogD (pH = 7.4): -0.1145195
• Log P: 3.163818
• Molar Refractivity: 51.4815 cm^3
• Polarizability: 19.97415 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%