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

• ChemBase ID: 100904
• Molecular Formular: C8H4F3NOS
• Molecular Mass: 219.1836696
• Monoisotopic Mass: 218.99656941
• SMILES: N(=C=O)c1ccc(cc1)SC(F)(F)F
• Canonical SMILES: O=C=Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H
• InChIKey: NYQSIHZNEJCZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-isocyanato-4-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 1-Isocyanato-4-[(trifluoromethyl)thio]benzene; 4-Isocyanato-alpha,alpha,alpha-trifluorothioanisole; 4-[(Trifluoromethyl)thio]phenyl isocyanate; 4-(Trifluoromethylthio)phenyl isocyanate; 4-三氟甲基硫代苯基异氰酸酯

Database IDs

• CAS Number: 24032-84-6
• MDL Number: MFCD00036025
• Beilstein Number: 6290747
• PubChem SID: 162087028; 24872265
• PubChem CID: 2733392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8515277
• LogD (pH = 7.4): 3.8515277
• Log P: 3.8515277
• Molar Refractivity: 48.1155 cm^3
• Polarizability: 17.004528 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175°C; 43 °C/0.01 mmHg(lit.); 92-94°C/15mm
• Flash Point: 203 °F; 80°C; 80°C(176°F); 95 °C
• Density: 1.365 g/mL at 25 °C(lit.); 1.385
• Refractive Index: 1.511; 1.5110; n20/D 1.511(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Irritant/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334-H227
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3SC6H4NCO

DETAILS

Sigma Aldrich - 487341

Packaging
1 g in glass bottle