1,3,5-trifluoro-2-isocyanatobenzene

• ChemBase ID: 93778
• Molecular Formular: C7H2F3NO
• Molecular Mass: 173.0920896
• Monoisotopic Mass: 173.00884835
• SMILES: Fc1c(c(cc(c1)F)F)N=C=O
• Canonical SMILES: O=C=Nc1c(F)cc(cc1F)F
• InChI: InChI=1S/C7H2F3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
• InChIKey: XORSGSHLSDFOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluoro-2-isocyanatobenzene
• IUPAC Traditional name: 1,3,5-trifluoro-2-isocyanatobenzene
• Synonyms: 2,4,6-Trifluorophenyl isocyanate 85%; 2,4,6-Trifluorophenyl isocyanate; 2,4,6-三氟异氰酸苯酯

Database IDs

• CAS Number: 50528-80-8
• EC Number: 000-000-0
• MDL Number: MFCD03426028
• Beilstein Number: 6325663
• PubChem SID: 162080444
• PubChem CID: 2783237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3109074
• LogD (pH = 7.4): 2.3109074
• Log P: 2.3109074
• Molar Refractivity: 35.7792 cm^3
• Polarizability: 12.119656 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4760

Safety Information

• Storage Warning: Moisture Sensitive; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: UN3080
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 45-46-10-23-42-48/23/24/25
• Safety Statements: 53-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Hazard statements: H330-H334-H340-H350-H372-H226
• GHS Precautionary statements: P210-P303+P361+P353-P304+P340-P320-P405-P501A

Product Information

• Purity: tech. 85%