2-iodo-4,5-dimethoxybenzoic acid

• ChemBase ID: 8394
• Molecular Formular: C9H9IO4
• Molecular Mass: 308.06983
• Monoisotopic Mass: 307.95455677
• SMILES: c1(c(cc(c(c1)C(=O)O)I)OC)OC
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)I
• InChI: InChI=1S/C9H9IO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: HLLHFIIJEOARHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-iodo-4,5-dimethoxybenzoic acid
• Synonyms: 2-iodo-4,5-dimethoxybenzoic acid; 4,5-Dimethoxy-2-iodobenzoic acid

Database IDs

• CAS Number: 61203-48-3
• MDL Number: MFCD00079751
• PubChem SID: 160971701
• PubChem CID: 2758422

CALCULATED PROPERTIES

• Acid pKa: 3.3755338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13347983
• LogD (pH = 7.4): -1.16454
• Log P: 2.2444308
• Molar Refractivity: 59.6031 cm^3
• Polarizability: 23.1045 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C; 206-208°C
• Hydrophobicity(logP): 2.096

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%