1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 52765
• Molecular Formular: C6H2BrF3OS
• Molecular Mass: 259.0436896
• Monoisotopic Mass: 257.89618234
• SMILES: c1(ccc(s1)Br)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(s1)Br
• InChI: InChI=1S/C6H2BrF3OS/c7-4-2-1-3(12-4)5(11)6(8,9)10/h1-2H
• InChIKey: QXMOQHVZCMIYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(5-Bromothiophen-2-yl)-2,2,2-trifluoroethanone; 1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethan-1-one

Database IDs

• CAS Number: 34773-51-8
• MDL Number: MFCD07380810
• PubChem SID: 162057528
• PubChem CID: 19971587

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5108519
• LogD (pH = 7.4): 3.5108519
• Log P: 3.5108519
• Molar Refractivity: 41.1436 cm^3
• Polarizability: 15.6853695 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.824

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%