1-isothiocyanato-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 95257
• Molecular Formular: C9H3F6NS
• Molecular Mass: 271.1822392
• Monoisotopic Mass: 270.98903942
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)N=C=S)(F)F
• Canonical SMILES: S=C=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
• InChIKey: FXOSSGVJGGNASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)phenyl isothiocyanate; 3,5-Bis(trifluoromethyl)phenyl isothiocyanate; 3,5-bis-TRIFLUOROMETHYLPHENYL ISOTHIOCYANATE; 1,3-Bis(trifluoromethyl)-5-isothiocyanatobenzene; 3,5-Bis(trifluoromethyl)phenyl isothiocyanate 97%; 3,5-di(trifluoromethyl)phenyl isothiocyanate; 3,5-二(三氟甲基)异硫氰酸苯酯; 3,5-双(三氟甲基)苯基异硫氰酸酯

Database IDs

• CAS Number: 23165-29-9
• EC Number: 000-000-0
• MDL Number: MFCD00040838
• Beilstein Number: 2990816
• PubChem SID: 162081907; 24870523
• PubChem CID: 2733395

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.750767
• LogD (pH = 7.4): 4.750768
• Log P: 4.750768
• Molar Refractivity: 55.0683 cm^3
• Polarizability: 18.670443 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-110°C/35mm; 109-110°C/35mm; 63 °C/1.5 mmHg(lit.)
• Flash Point: 108°C; 108°C(226°F); 109 °C; 228.2 °F
• Density: 1.485; 1.485 g/mL at 25 °C(lit.)
• Refractive Index: 1.5; 1.500; n20/D 1.5(lit.)

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon; 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: 22-26-27-36/37/39-45; 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: (CF3)2C6H3NCS

DETAILS

MP Biomedicals - 05221224

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 468517

Packaging
1, 5 g in glass bottle