1,2,4-trifluoro-5-isocyanatobenzene

• ChemBase ID: 141328
• Molecular Formular: C7H2F3NO
• Molecular Mass: 173.0920896
• Monoisotopic Mass: 173.00884835
• SMILES: c1c(c(cc(c1F)F)F)N=C=O
• Canonical SMILES: O=C=Nc1cc(F)c(cc1F)F
• InChI: InChI=1S/C7H2F3NO/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2H
• InChIKey: FNPFGLMBBUHGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trifluoro-5-isocyanatobenzene
• IUPAC Traditional name: 1,2,4-trifluoro-5-isocyanatobenzene
• Synonyms: 2,4,5-Trifluorophenyl isocyanate; 2,4,5-三氟苯基异氰酸酯

Database IDs

• CAS Number: 932710-67-3
• MDL Number: MFCD09265169
• PubChem SID: 24885724; 162235562
• PubChem CID: 16218380

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: 12.117356 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 140 °F; 60 °C
• Density: 1.429 g/mL at 25 °C
• Refractive Index: n20/D 1.4780

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/21-25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H300-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P264-P280-P301 + P310-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 1992 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H2F3NO

DETAILS

Sigma Aldrich - 682551

Packaging
1 g in glass bottle