5-bromo-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 71224
• Molecular Formular: C10H8BrFO
• Molecular Mass: 243.0723232
• Monoisotopic Mass: 241.9742551
• SMILES: C1(=O)CCCc2c(c(ccc12)F)Br
• Canonical SMILES: O=C1CCCc2c1ccc(c2Br)F
• InChI: InChI=1S/C10H8BrFO/c11-10-7-2-1-3-9(13)6(7)4-5-8(10)12/h4-5H,1-3H2
• InChIKey: IYENTJQOLSXUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5-bromo-6-fluoro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5-Bromo-6-fluoro-3,4-dihydronaphthalen-1(2H)-one

Database IDs

• CAS Number: 1260007-55-3
• PubChem SID: 162036819
• PubChem CID: 71299217

CALCULATED PROPERTIES

• Acid pKa: 16.623652
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1925793
• LogD (pH = 7.4): 3.1925793
• Log P: 3.1925793
• Molar Refractivity: 52.1659 cm^3
• Polarizability: 19.617424 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