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

• ChemBase ID: 77398
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: O=C1c2c(c(ccc2)Br)CCC1
• Canonical SMILES: O=C1CCCc2c1cccc2Br
• InChI: InChI=1S/C10H9BrO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1,4-5H,2-3,6H2
• InChIKey: DMXOUYZZHVHEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5-bromo-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5-Bromo-1-tetralone; 5-Bromo-3,4-dihydro-2H-naphthalen-1-one; 5-BROMO-1-TETRALONE

Database IDs

• CAS Number: 68449-30-9
• MDL Number: MFCD02179288
• PubChem SID: 162042271
• PubChem CID: 10889572

CALCULATED PROPERTIES

• Acid pKa: 16.562996
• 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: 19.789335 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%