6-bromo-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 70161
• Molecular Formular: C10H5BrF3NO
• Molecular Mass: 292.0520096
• Monoisotopic Mass: 290.95066045
• SMILES: [nH]1c(=O)cc(c2cc(ccc12)Br)C(F)(F)F
• Canonical SMILES: Brc1ccc2c(c1)c(cc(=O)[nH]2)C(F)(F)F
• InChI: InChI=1S/C10H5BrF3NO/c11-5-1-2-8-6(3-5)7(10(12,13)14)4-9(16)15-8/h1-4H,(H,15,16)
• InChIKey: ADHTUPXAZQRIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-bromo-4-(trifluoromethyl)-1H-quinolin-2-one
• Synonyms: 6-Bromo-4-(trifluoromethyl)quinolin-2(1H)-one

Database IDs

• CAS Number: 328955-61-9
• MDL Number: MFCD11846359
• PubChem SID: 162035885
• PubChem CID: 22279305

CALCULATED PROPERTIES

• Acid pKa: 13.335877
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0297167
• LogD (pH = 7.4): 3.0297163
• Log P: 3.0297167
• Molar Refractivity: 58.1165 cm^3
• Polarizability: 20.481443 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%