7-iodo-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 797802
• Molecular Formular: C10H9IO
• Molecular Mass: 272.08233
• Monoisotopic Mass: 271.96981291
• SMILES: c1(cc2c(cc1)CCCC2=O)I
• Canonical SMILES: Ic1ccc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C10H9IO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2
• InChIKey: PNNRPUMINDUKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-iodo-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 7-Iodo-3,4-dihydro-2H-naphthalen-1-one

Database IDs

• CAS Number: 45485-31-0

CALCULATED PROPERTIES

• Acid pKa: 16.584625
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2100692
• LogD (pH = 7.4): 3.2100692
• Log P: 3.2100692
• Molar Refractivity: 57.6892 cm^3
• Polarizability: 22.132116 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%