1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene

• ChemBase ID: 147967
• Molecular Formular: C8H3ClF3NS
• Molecular Mass: 237.6293296
• Monoisotopic Mass: 236.96268244
• SMILES: c1cc(c(cc1N=C=S)C(F)(F)F)Cl
• Canonical SMILES: S=C=Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H3ClF3NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
• InChIKey: AHFPRSSHNSGRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate; 4-氯-3-(三氟甲基)异硫氰酸苯酯; 4-氯-3-三氟甲基苯基硫代异氰酸酯

Database IDs

• CAS Number: 23163-86-2
• EC Number: 000-000-0
• MDL Number: MFCD00041090
• Beilstein Number: 787371
• PubChem SID: 162242147; 24874322
• PubChem CID: 520026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.476963
• LogD (pH = 7.4): 4.476964
• Log P: 4.476964
• Molar Refractivity: 53.8994 cm^3
• Polarizability: 19.101896 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 248-251 °C(lit.); 248-251°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.47 g/mL at 25 °C(lit.); 1.470
• Refractive Index: 1.5900; n20/D 1.5905(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; 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
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: ClC6H3(CF3)NCS

DETAILS

Sigma Aldrich - 525340

Packaging
5 g in glass bottle