3-iodo-2-methylbenzoic acid

• ChemBase ID: 8664
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: c1cc(c(c(c1)C(=O)O)C)I
• Canonical SMILES: OC(=O)c1cccc(c1C)I
• InChI: InChI=1S/C8H7IO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: XGNKIHYPOWUMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-methylbenzoic acid
• IUPAC Traditional name: 3-iodo-2-methylbenzoic acid
• Synonyms: 3-Iodo-2-methylbenzoic acid; 2-Carboxy-6-iodotoluene; 3-Iodo-o-toluic acid

Database IDs

• CAS Number: 133232-56-1
• MDL Number: MFCD00270112
• PubChem SID: 160971971
• PubChem CID: 2734888

CALCULATED PROPERTIES

• Acid pKa: 3.8418498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4114077
• LogD (pH = 7.4): -0.16946764
• Log P: 3.0731945
• Molar Refractivity: 51.7179 cm^3
• Polarizability: 19.696268 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C; 124-126°C
• Hydrophobicity(logP): 3.005

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; LIGHT SENSITIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 98%