2-iodo-5-methylbenzoic acid

• ChemBase ID: 8663
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: c1(ccc(c(c1)C(=O)O)I)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)I
• InChI: InChI=1S/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: INGWGCDYAJKXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-methylbenzoic acid
• IUPAC Traditional name: 2-iodo-5-methylbenzoic acid
• Synonyms: 3-Carboxy-4-iodotoluene; 2-Iodo-5-methylbenzoic acid

Database IDs

• CAS Number: 52548-14-8
• MDL Number: MFCD00079765
• PubChem SID: 160971970
• PubChem CID: 142941

CALCULATED PROPERTIES

• Acid pKa: 3.3027687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8929673
• LogD (pH = 7.4): -0.35231838
• Log P: 3.0731945
• Molar Refractivity: 51.7179 cm^3
• Polarizability: 19.697454 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C; 122-124°C
• Hydrophobicity(logP): 2.895

Safety Information

• Storage Warning: Irritant; LIGHT SENSITIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%