4-iodo-3-methoxybenzoic acid

• ChemBase ID: 50714
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: C(=O)(c1cc(c(cc1)I)OC)O
• Canonical SMILES: COc1cc(ccc1I)C(=O)O
• InChI: InChI=1S/C8H7IO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: WUGQVHZHKSOODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-methoxybenzoic acid
• IUPAC Traditional name: 4-iodo-3-methoxybenzoic acid
• Synonyms: 4-Iodo-3-methoxybenzenecarboxylic acid

Database IDs

• CAS Number: 282087-44-9
• MDL Number: MFCD09753732
• PubChem SID: 162055477
• PubChem CID: 17934227

CALCULATED PROPERTIES

• Acid pKa: 3.8087504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7083574
• LogD (pH = 7.4): -0.8562403
• Log P: 2.402102
• Molar Refractivity: 53.1399 cm^3
• Polarizability: 20.545174 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%