2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile

• ChemBase ID: 93055
• Molecular Formular: C9H6F3NS
• Molecular Mass: 217.2108496
• Monoisotopic Mass: 217.01730486
• SMILES: S(c1ccc(cc1)CC#N)C(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C9H6F3NS/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
• InChIKey: HZIDFDPCOAUCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
• Synonyms: 4-(Trifluoromethylthio)phenylacetonitrile; 4-(Trifluoromethylthio)phenylacetonitrile 98%; 4-(三氟甲基硫基)苯乙腈

Database IDs

• CAS Number: 70124-90-2
• MDL Number: MFCD00236354
• PubChem SID: 24879473; 162079753
• PubChem CID: 2777905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.637669
• LogD (pH = 7.4): 3.637669
• Log P: 3.637669
• Molar Refractivity: 49.3304 cm^3
• Polarizability: 18.071339 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.889958

PROPERTIES

Physical Property

• Density: 1.331 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.490(lit.)

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CF3SC6H4CH2CN