1-isothiocyanato-4-(trifluoromethoxy)benzene

• ChemBase ID: 99644
• Molecular Formular: C8H4F3NOS
• Molecular Mass: 219.1836696
• Monoisotopic Mass: 218.99656941
• SMILES: N(=C=S)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: S=C=Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4H
• InChIKey: JKSZUQPHKOPVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-isothiocyanato-4-(trifluoromethoxy)benzene
• Synonyms: 4-(Trifluoromethoxy)phenyl isothiocyanate; 4-(Trifluoromethoxy)phenyl isothiocyanate 97%; 4-(trifluoromethoxy)phenyl isothiocyanate; 4-(三氟甲氧基)苯基异硫氰酸酯

Database IDs

• CAS Number: 64285-95-6
• MDL Number: MFCD00042412
• PubChem SID: 162085907; 24874323
• PubChem CID: 2777338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.426181
• LogD (pH = 7.4): 4.4261827
• Log P: 4.4261827
• Molar Refractivity: 46.1912 cm^3
• Polarizability: 17.887241 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215-218 °C(lit.); 50-52°C/1mm
• Flash Point: 107 °C; 224.6 °F
• Density: 1.35 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.541(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 1760 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: CF3OC6H4NCS

DETAILS

Sigma Aldrich - 525359

Packaging
5 g in glass bottle