4-[(trifluoromethyl)sulfanyl]benzonitrile

• ChemBase ID: 94294
• Molecular Formular: C8H4F3NS
• Molecular Mass: 203.1842696
• Monoisotopic Mass: 203.00165479
• SMILES: S(c1ccc(cc1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H4F3NS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
• InChIKey: ONQNILXHGUBPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(trifluoromethyl)sulfanyl]benzonitrile
• IUPAC Traditional name: 4-[(trifluoromethyl)sulfanyl]benzonitrile
• Synonyms: p-Cyanophenyl trifluoromethyl sulfide; 4-(Trifluoromethylthio)benzonitrile; 4-(Trifluoromethylthio)benzonitrile 98%; 对三氟甲硫基苯甲腈; 4-三氟甲硫基苯甲腈

Database IDs

• CAS Number: 332-26-3
• MDL Number: MFCD00039475
• PubChem SID: 24879476; 162080948
• PubChem CID: 2779343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7980683
• LogD (pH = 7.4): 3.7980683
• Log P: 3.7980683
• Molar Refractivity: 44.7651 cm^3
• Polarizability: 16.40602 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43 °C(lit.)

Safety Information

• Storage Warning: Toxic/Stench
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CF3SC6H4C≡N

DETAILS

Sigma Aldrich - 555541

Packaging
1, 5 g in glass bottle