8-iodonaphthalene-1-carboxylic acid

• ChemBase ID: 83318
• Molecular Formular: C11H7IO2
• Molecular Mass: 298.07655
• Monoisotopic Mass: 297.94907746
• SMILES: O=C(c1cccc2c1c(ccc2)I)O
• Canonical SMILES: OC(=O)c1cccc2c1c(I)ccc2
• InChI: InChI=1S/C11H7IO2/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1-6H,(H,13,14)
• InChIKey: UEDVMWGDQHAVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-iodonaphthalene-1-carboxylic acid
• IUPAC Traditional name: 8-iodonaphthalene-1-carboxylic acid
• Synonyms: 8-iodo-1-naphthoic acid

Database IDs

• CAS Number: 13577-19-0
• MDL Number: MFCD00075758
• PubChem SID: 162070437
• PubChem CID: 2780072

CALCULATED PROPERTIES

• Polarizability: 25.20827 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.5056424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5630007
• LogD (pH = 7.4): 0.1755573
• Log P: 3.54925
• Molar Refractivity: 63.1269 cm^3

PROPERTIES

Product Information

• Purity: 97%