1-{4-[(trifluoromethyl)sulfanyl]phenyl}ethan-1-one

• ChemBase ID: 9881
• Molecular Formular: C9H7F3OS
• Molecular Mass: 220.2114896
• Monoisotopic Mass: 220.0169705
• SMILES: c1c(ccc(c1)C(=O)C)SC(F)(F)F
• Canonical SMILES: CC(=O)c1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C9H7F3OS/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,1H3
• InChIKey: TXNFKHHYTGEPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(trifluoromethyl)sulfanyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(trifluoromethyl)sulfanyl]phenyl}ethanone
• Synonyms: 4'-(Trifluoromethylthio)acetophenone; 4'-(Trifluoromethylthio)acetophenone 98%; 4'-(Trifluoromethylthio)acetophenone; 4'-(三氟甲硫基)苯乙酮

Database IDs

• CAS Number: 713-67-7
• EC Number: None
• MDL Number: MFCD00236332
• PubChem SID: 160973188
• PubChem CID: 2777839

CALCULATED PROPERTIES

• Acid pKa: 15.932344
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4996195
• LogD (pH = 7.4): 3.4996195
• Log P: 3.4996195
• Molar Refractivity: 49.4463 cm^3
• Polarizability: 18.302557 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32°C

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%