2-iodo-6-methylbenzoic acid

• ChemBase ID: 238307
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: c1(C(=O)O)c(I)cccc1C
• Canonical SMILES: OC(=O)c1c(C)cccc1I
• InChI: InChI=1S/C8H7IO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: LLVYMVJLXNNRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-6-methylbenzoic acid
• IUPAC Traditional name: 2-iodo-6-methylbenzoic acid
• Synonyms: 2-iodo-6-methylbenzoic acid

Database IDs

• MDL Number: MFCD01310823
• PubChem SID: 164294217
• PubChem CID: 9856531

CALCULATED PROPERTIES

• Acid pKa: 3.189561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78610164
• LogD (pH = 7.4): -0.3740665
• Log P: 3.0731945
• Molar Refractivity: 51.7179 cm^3
• Polarizability: 19.698524 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%