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

• ChemBase ID: 800916
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: c1c(c2c(cc1)CCCC2=O)Br
• Canonical SMILES: O=C1CCCc2c1c(Br)ccc2
• InChI: InChI=1S/C10H9BrO/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1,3,5H,2,4,6H2
• InChIKey: DIYWCGZFCFYCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 8-bromo-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 8-Bromo-3,4-dihydro-2H-naphthalen-1-one

Database IDs

• CAS Number: 651735-60-3

CALCULATED PROPERTIES

• Acid pKa: 16.285637
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0498774
• LogD (pH = 7.4): 3.0498774
• Log P: 3.0498774
• Molar Refractivity: 51.9495 cm^3
• Polarizability: 19.791285 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%