2-iodo-4-methoxybenzoic acid

• ChemBase ID: 238304
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: c1(c(cc(cc1)OC)I)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)I)C(=O)O
• InChI: InChI=1S/C8H7IO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
• InChIKey: QBPHOFYPURZIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-methoxybenzoic acid
• IUPAC Traditional name: 2-iodo-4-methoxybenzoic acid
• Synonyms: 2-iodo-4-methoxybenzoic acid

Database IDs

• CAS Number: 54435-09-5
• MDL Number: MFCD09909619
• PubChem SID: 164294214
• PubChem CID: 12822182

CALCULATED PROPERTIES

• Acid pKa: 3.599759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5065117
• LogD (pH = 7.4): -0.9410217
• Log P: 2.402102
• Molar Refractivity: 53.1399 cm^3
• Polarizability: 20.538593 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.476

Product Information

• Purity: 95%; 95+%