3,5-dichloro-2-iodobenzoic acid

• ChemBase ID: 231361
• Molecular Formular: C7H3Cl2IO2
• Molecular Mass: 316.90799
• Monoisotopic Mass: 315.8554827
• SMILES: c1(c(c(cc(c1)Cl)Cl)I)C(=O)O
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(=O)O)I
• InChI: InChI=1S/C7H3Cl2IO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
• InChIKey: DJTJHMZDOREVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-iodobenzoic acid
• IUPAC Traditional name: 3,5-dichloro-2-iodobenzoic acid
• Synonyms: 3,5-Dichloro-2-iodo-benzoic acid

Database IDs

• CAS Number: 15396-37-9
• MDL Number: MFCD03968141
• PubChem SID: 164287271
• PubChem CID: 3843298

CALCULATED PROPERTIES

• Acid pKa: 2.938069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2491887
• LogD (pH = 7.4): 0.28636518
• Log P: 3.7678626
• Molar Refractivity: 56.2863 cm^3
• Polarizability: 22.003113 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.868

Product Information

• Purity: 95%