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

• ChemBase ID: 796257
• Molecular Formular: C12H13IO
• Molecular Mass: 300.13549
• Monoisotopic Mass: 300.00111304
• SMILES: c1(cc2c(cc1)C(CCC2=O)(C)C)I
• Canonical SMILES: Ic1ccc2c(c1)C(=O)CCC2(C)C
• InChI: InChI=1S/C12H13IO/c1-12(2)6-5-11(14)9-7-8(13)3-4-10(9)12/h3-4,7H,5-6H2,1-2H3
• InChIKey: PFMSGNTWSBOOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-iodo-4,4-dimethyl-2,3-dihydronaphthalen-1-one
• Synonyms: 7-iodo-4,4-dimethyl-3,4-dihydronaphthalen-1(2H)-one

Database IDs

• CAS Number: 13720-90-6

CALCULATED PROPERTIES

• Acid pKa: 16.274635
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7971354
• LogD (pH = 7.4): 3.7971354
• Log P: 3.7971354
• Molar Refractivity: 66.7129 cm^3
• Polarizability: 25.75978 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%