3-iodonaphthalene-2-carboxylic acid

• ChemBase ID: 281301
• Molecular Formular: C11H7IO2
• Molecular Mass: 298.07655
• Monoisotopic Mass: 297.94907746
• SMILES: c1(c(cc2c(c1)cccc2)I)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2cc1I
• InChI: InChI=1S/C11H7IO2/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6H,(H,13,14)
• InChIKey: DZBGUIUMPUTEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodonaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-iodonaphthalene-2-carboxylic acid
• Synonyms: 3-iodo-2-naphthoic acid

Database IDs

• MDL Number: MFCD11505652
• PubChem SID: 180666832
• PubChem CID: 11460714

CALCULATED PROPERTIES

• Acid pKa: 3.2131698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2843373
• LogD (pH = 7.4): 0.10615269
• Log P: 3.54925
• Molar Refractivity: 63.1269 cm^3
• Polarizability: 25.205101 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 3.57

Product Information

• Purity: 95%