3,5-dichloro-4-iodobenzoic acid

• ChemBase ID: 291999
• Molecular Formular: C7H3Cl2IO2
• Molecular Mass: 316.90799
• Monoisotopic Mass: 315.8554827
• SMILES: O=C(O)c1cc(Cl)c(I)c(Cl)c1
• Canonical SMILES: OC(=O)c1cc(Cl)c(c(c1)Cl)I
• InChI: InChI=1S/C7H3Cl2IO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
• InChIKey: QNSGDQZRDPAUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-iodobenzoic acid
• IUPAC Traditional name: 3,5-dichloro-4-iodobenzoic acid
• Synonyms: 3,5-Dichloro-4-iodobenzoic acid

Database IDs

• CAS Number: 117757-68-3
• MDL Number: MFCD14704259
• PubChem SID: 180677530
• PubChem CID: 19971302

CALCULATED PROPERTIES

• Acid pKa: 3.6934607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9627382
• LogD (pH = 7.4): 0.4597664
• Log P: 3.7678626
• Molar Refractivity: 56.2863 cm^3
• Polarizability: 22.015247 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%