4-iodo-3-methylbenzoic acid

• ChemBase ID: 8665
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: c1c(c(cc(c1)C(=O)O)C)I
• Canonical SMILES: OC(=O)c1ccc(c(c1)C)I
• InChI: InChI=1S/C8H7IO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: DKMIWBBIVNNAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-methylbenzoic acid
• IUPAC Traditional name: 4-iodo-3-methylbenzoic acid
• Synonyms: 4-Iodo-3-methylbenzoic acid

Database IDs

• CAS Number: 52107-87-6
• MDL Number: MFCD00270113
• PubChem SID: 160971972
• PubChem CID: 1517322

CALCULATED PROPERTIES

• Acid pKa: 4.048376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6100993
• LogD (pH = 7.4): -0.057473782
• Log P: 3.0731945
• Molar Refractivity: 51.7179 cm^3
• Polarizability: 19.695108 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; 223-225°C
• Hydrophobicity(logP): 3.305

Safety Information

• Storage Warning: LIGHT SENSITIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 98%