3-chloro-4-iodobenzoic acid

• ChemBase ID: 235213
• Molecular Formular: C7H4ClIO2
• Molecular Mass: 282.46293
• Monoisotopic Mass: 281.89445505
• SMILES: C(=O)(c1cc(c(cc1)I)Cl)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)I
• InChI: InChI=1S/C7H4ClIO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
• InChIKey: UTKNSLUWERDCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-iodobenzoic acid
• IUPAC Traditional name: 3-chloro-4-iodobenzoic acid
• Synonyms: 3-chloro-4-iodobenzoic acid

Database IDs

• MDL Number: MFCD06637386
• PubChem SID: 164291123
• PubChem CID: 18953341

CALCULATED PROPERTIES

• Acid pKa: 3.8691196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5283452
• LogD (pH = 7.4): -0.065453395
• Log P: 3.163818
• Molar Refractivity: 51.4815 cm^3
• Polarizability: 19.988634 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 3.853

Product Information

• Purity: 95%