4-chloro-3-iodobenzoic acid

• ChemBase ID: 7351
• Molecular Formular: C7H4ClIO2
• Molecular Mass: 282.46293
• Monoisotopic Mass: 281.89445505
• SMILES: c1cc(cc(c1Cl)I)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)I)Cl
• InChI: InChI=1S/C7H4ClIO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
• InChIKey: SDRURVZKYHGDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42860-04-8
• MDL Number: MFCD00079732
• PubChem SID: 160970658
• PubChem CID: 2757616

CALCULATED PROPERTIES

• Acid pKa: 3.9606247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6164978
• LogD (pH = 7.4): -0.01739946
• Log P: 3.163818
• Molar Refractivity: 51.4815 cm^3
• Polarizability: 19.991568 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C; 222-224°C
• Hydrophobicity(logP): 3.828

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%; 98%