2-iodo-5-methoxybenzoic acid

• ChemBase ID: 288241
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: O=C(O)c1cc(OC)ccc1I
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)I
• InChI: InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: DASWULXFGZZRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-methoxybenzoic acid
• IUPAC Traditional name: 2-iodo-5-methoxybenzoic acid
• Synonyms: 2-Iodo-5-methoxybenzoic acid

Database IDs

• CAS Number: 54413-93-3
• PubChem SID: 180673772
• PubChem CID: 14489865

CALCULATED PROPERTIES

• Acid pKa: 3.0635297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0022403947
• LogD (pH = 7.4): -1.064445
• Log P: 2.402102
• Molar Refractivity: 53.1399 cm^3
• Polarizability: 20.538681 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%