1,3,5-trifluoro-2-isothiocyanatobenzene

• ChemBase ID: 93779
• Molecular Formular: C7H2F3NS
• Molecular Mass: 189.1576896
• Monoisotopic Mass: 188.98600473
• SMILES: Fc1c(c(cc(c1)F)F)N=C=S
• Canonical SMILES: S=C=Nc1c(F)cc(cc1F)F
• InChI: InChI=1S/C7H2F3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
• InChIKey: JPISVBDECFJHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluoro-2-isothiocyanatobenzene
• IUPAC Traditional name: 1,3,5-trifluoro-2-isothiocyanatobenzene
• Synonyms: 1-Isothiocyanato-2,4,6-trifluorobenzene; 2,4,6-Trifluorophenyl isothiocyanate; 2,4,6-Trifluorophenyl isothiocyanate; 2,4,6-三氟苯基异硫氰酸酯

Database IDs

• CAS Number: 206761-91-3
• EC Number: 000-000-0
• MDL Number: MFCD00041045
• Beilstein Number: 6921217
• PubChem SID: 162080445
• PubChem CID: 605056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4231768
• LogD (pH = 7.4): 3.4231768
• Log P: 3.4231768
• Molar Refractivity: 43.7701 cm^3
• Polarizability: 15.224972 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-112°C/35mm; 111-112°C/35mm
• Refractive Index: 1.578; 1.5780

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%