1-isothiocyanato-4-(trifluoromethyl)benzene

• ChemBase ID: 121594
• Molecular Formular: C8H4F3NS
• Molecular Mass: 203.1842696
• Monoisotopic Mass: 203.00165479
• SMILES: C(c1ccc(N=C=S)cc1)(F)(F)F
• Canonical SMILES: S=C=Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
• InChIKey: DQEVDFQAYLIBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-4-(trifluoromethyl)benzene
• Synonyms: 4-(Trifluoromethyl)phenyl isothiocyanate; alpha,alpha,alpha-Trifluoro-p-tolyl isothiocyanate; 1-isothiocyanato-4-(trifluoromethyl)benzene; 4-(三氟甲基)苯基异硫氰酸酯; 4-三氟甲基苯基硫代异氰酸酯

Database IDs

• CAS Number: 1645-65-4
• MDL Number: MFCD00039645
• Beilstein Number: 2693553
• PubChem SID: 24871206; 162215947
• PubChem CID: 137134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8729181
• LogD (pH = 7.4): 3.8729196
• Log P: 3.8729196
• Molar Refractivity: 49.0946 cm^3
• Polarizability: 17.10908 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-42°C; 39-43 °C(lit.)
• Boiling Point: 207°C; 81 °C/11 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 34-42
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H334; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%; 98+%
• Linear Formula: CF3C6H4NCS

DETAILS

Sigma Aldrich - 476099

Packaging
1, 5 g in glass bottle