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

• ChemBase ID: 53272
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: c1ccc2c(c1Br)CC(=O)CC2
• Canonical SMILES: O=C1CCc2c(C1)c(Br)ccc2
• InChI: InChI=1S/C10H9BrO/c11-10-3-1-2-7-4-5-8(12)6-9(7)10/h1-3H,4-6H2
• InChIKey: RWEVGLMABSFMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 8-bromo-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 8-Bromo-3,4-dihydronaphthalen-2(1H)-one; 8-Bromo-3,4-dihydro-1H-naphthalen-2-one; 8-BROMO-2-TETRALONE

Database IDs

• CAS Number: 117294-21-0; 11294-21-0
• MDL Number: MFCD03093390
• PubChem SID: 162058035
• PubChem CID: 4136187

CALCULATED PROPERTIES

• Acid pKa: 14.604317
• 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: 19.806421 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%