5-chloro-4-iodo-2-methoxybenzoic acid

• ChemBase ID: 256267
• Molecular Formular: C8H6ClIO3
• Molecular Mass: 312.48891
• Monoisotopic Mass: 311.90501973
• SMILES: c1(c(cc(c(c1)Cl)I)OC)C(=O)O
• Canonical SMILES: COc1cc(I)c(cc1C(=O)O)Cl
• InChI: InChI=1S/C8H6ClIO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: LLLOGZBHLFGNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-iodo-2-methoxybenzoic acid
• IUPAC Traditional name: 5-chloro-4-iodo-2-methoxybenzoic acid
• Synonyms: 5-chloro-4-iodo-2-methoxybenzoic acid

Database IDs

• MDL Number: MFCD09738653
• PubChem SID: 164312177
• PubChem CID: 16791858

CALCULATED PROPERTIES

• Acid pKa: 3.494532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0092156
• LogD (pH = 7.4): -0.3708646
• Log P: 3.0061467
• Molar Refractivity: 57.9447 cm^3
• Polarizability: 22.549593 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.386

Product Information

• Purity: 95%