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

• ChemBase ID: 812733
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: C1(=O)CCc2c(C1)cc(cc2)Br
• Canonical SMILES: Brc1cc2CC(=O)CCc2cc1
• InChI: InChI=1S/C10H9BrO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1,3,5H,2,4,6H2
• InChIKey: NCTYMQMYDHAKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 7-bromo-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 7-BROMO-2-TETRALONE

Database IDs

• CAS Number: 132095-54-6

CALCULATED PROPERTIES

• Acid pKa: 15.053015
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.015035
• LogD (pH = 7.4): 3.015035
• Log P: 3.015035
• Molar Refractivity: 51.8044 cm^3
• Polarizability: 19.80568 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%