1-isothiocyanato-4-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 137842
• Molecular Formular: C8H4F3NS2
• Molecular Mass: 235.2492696
• Monoisotopic Mass: 234.97372579
• SMILES: c1cc(ccc1N=C=S)SC(F)(F)F
• Canonical SMILES: S=C=Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H4F3NS2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H
• InChIKey: HIQNBABZXGQVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-isothiocyanato-4-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 4-(Trifluoromethylthio)phenyl isothiocyanate; 4-(三氟甲硫基)苯基异硫氰酸酯

Database IDs

• CAS Number: 189281-95-6
• MDL Number: MFCD00540034
• PubChem SID: 24874320; 162232103
• PubChem CID: 4108070

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.963796
• LogD (pH = 7.4): 4.963797
• Log P: 4.963797
• Molar Refractivity: 56.1064 cm^3
• Polarizability: 20.177217 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-31 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 3

Product Information

• Purity: 96%
• Linear Formula: CF3SC6H4NCS

DETAILS

Sigma Aldrich - 525324

Packaging
1 g in glass bottle