3-chloro-2-iodobenzoic acid

• ChemBase ID: 289302
• Molecular Formular: C7H4ClIO2
• Molecular Mass: 282.46293
• Monoisotopic Mass: 281.89445505
• SMILES: O=C(O)c1cccc(Cl)c1I
• Canonical SMILES: OC(=O)c1cccc(c1I)Cl
• InChI: InChI=1S/C7H4ClIO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
• InChIKey: IHSNWQTZBUIFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-iodobenzoic acid
• IUPAC Traditional name: 3-chloro-2-iodobenzoic acid
• Synonyms: 3-Chloro-2-iodo-benzoic acid; 3-Chloro-2-iodobenzoic acid

Database IDs

• CAS Number: 123278-03-5
• MDL Number: MFCD06808824
• PubChem SID: 180674833
• PubChem CID: 14492469

CALCULATED PROPERTIES

• Acid pKa: 3.1183796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8102463
• LogD (pH = 7.4): -0.29491493
• Log P: 3.163818
• Molar Refractivity: 51.4815 cm^3
• Polarizability: 19.992558 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%