3-iodonaphthalene-1-carboxylic acid

• ChemBase ID: 282339
• Molecular Formular: C11H7IO2
• Molecular Mass: 298.07655
• Monoisotopic Mass: 297.94907746
• SMILES: c1(C(=O)O)c2c(cc(c1)I)cccc2
• Canonical SMILES: Ic1cc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C11H7IO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,(H,13,14)
• InChIKey: KYGGRXQUVAKVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodonaphthalene-1-carboxylic acid
• IUPAC Traditional name: 3-iodonaphthalene-1-carboxylic acid
• Synonyms: 3-iodonaphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD17012426
• PubChem SID: 180667870
• PubChem CID: 50990501

CALCULATED PROPERTIES

• Acid pKa: 3.499553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5571455
• LogD (pH = 7.4): 0.17373107
• Log P: 3.54925
• Molar Refractivity: 63.1269 cm^3
• Polarizability: 25.204147 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.28

Product Information

• Purity: 95%