1-isothiocyanato-2-(trifluoromethyl)benzene

• ChemBase ID: 99748
• Molecular Formular: C8H4F3NS
• Molecular Mass: 203.1842696
• Monoisotopic Mass: 203.00165479
• SMILES: N(=C=S)c1ccccc1C(F)(F)F
• Canonical SMILES: S=C=Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H4F3NS/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H
• InChIKey: FCEKLQPJGXIQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-2-(trifluoromethyl)benzene
• Synonyms: 1-Isothiocyanato-2-(trifluoromethyl)benzene; 2-(Trifluoromethyl)phenyl isothiocyanate; 2-(Trifluoromethyl)phenyl isothiocyanate; alpha,alpha,alpha-Trifluoro-o-tolyl isothiocyanate; 2-(三氟甲基)苯基异硫氰酸酯; 2-(三氟甲基)苯基 异硫氰酸酯

Database IDs

• CAS Number: 1743-86-8
• EC Number: 000-000-0
• MDL Number: MFCD00039644
• Beilstein Number: 2693552
• PubChem SID: 24871058; 162085998
• PubChem CID: 737162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.872919
• LogD (pH = 7.4): 3.8729196
• Log P: 3.8729196
• Molar Refractivity: 49.0946 cm^3
• Polarizability: 17.11035 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216°C; 220 °C(lit.); 95-96°C/10mm
• Flash Point: 105 °C; 105°C; 105°C(221°F); 221 °F
• Density: 1.346; 1.346 g/mL at 25 °C(lit.)
• Refractive Index: 1.566; 1.5660; n20/D 1.566(lit.)

Safety Information

• Storage Warning: Corrosive/Harmful; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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

Product Information

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

DETAILS

Sigma Aldrich - 474827

Packaging
5 g in glass bottle