2-bromo-1-(4-fluoronaphthalen-1-yl)ethan-1-one

• ChemBase ID: 98961
• Molecular Formular: C12H8BrFO
• Molecular Mass: 267.0937232
• Monoisotopic Mass: 265.9742551
• SMILES: O=C(c1ccc(c2ccccc12)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c2c1cccc2)F
• InChI: InChI=1S/C12H8BrFO/c13-7-12(15)10-5-6-11(14)9-4-2-1-3-8(9)10/h1-6H,7H2
• InChIKey: ZNXQKCHZJABDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-fluoronaphthalen-1-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-fluoronaphthalen-1-yl)ethanone
• Synonyms: 2-Bromo-1-(4-fluoronaphthalen-1-yl)ethan-1-one; 1-(2-Bromoacetyl)-4-fluoronaphthalene; 2-Bromo-4'-fluoro-1'-acetonaphthone

Database IDs

• PubChem SID: 162105202
• PubChem CID: 230775

CALCULATED PROPERTIES

• Acid pKa: 15.3533125
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.385911
• LogD (pH = 7.4): 3.385911
• Log P: 3.385911
• Molar Refractivity: 60.8641 cm^3
• Polarizability: 23.881304 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant