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

• ChemBase ID: 7592
• Molecular Formular: C8H3ClF3NS
• Molecular Mass: 237.6293296
• Monoisotopic Mass: 236.96268244
• SMILES: c1c(c(N=C=S)cc(c1)C(F)(F)F)Cl
• Canonical SMILES: S=C=Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
• InChIKey: KHTMKXDMVYHDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate; 1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene; 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate 98%; 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate; 2-氯-5-(三氟甲基)异硫氰酸苯酯; 2-氯-5-(三氟甲基)苯基 异硫氰酸酯

Database IDs

• CAS Number: 23165-49-3
• EC Number: 000-000-0
• MDL Number: MFCD00041055
• Beilstein Number: 2112809
• PubChem SID: 24871062; 160970899
• PubChem CID: 141005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.476964
• LogD (pH = 7.4): 4.476964
• Log P: 4.476964
• Molar Refractivity: 53.8994 cm^3
• Polarizability: 19.110071 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-127°C/35mm; 127°C/35mm; 239 °C(lit.); 239°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.447 g/mL at 25 °C(lit.); 1.45; 1.450
• Refractive Index: 1.57; 1.5700; n20/D 1.57(lit.)

Safety Information

• Storage Warning: Harmful/Stench; KEEP COLD, LACHRYMATOR, TOXIC; 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: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 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: ClC6H3(CF3)NCS

DETAILS

Sigma Aldrich - 474886

Packaging
2 g in glass bottle