1,2,3,4,5-pentafluoro-6-isocyanatobenzene

• ChemBase ID: 146919
• Molecular Formular: C7F5NO
• Molecular Mass: 209.073016
• Monoisotopic Mass: 208.99000473
• SMILES: C(=Nc1c(c(c(c(c1F)F)F)F)F)=O
• Canonical SMILES: O=C=Nc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7F5NO/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
• InChIKey: QXLDBWRLZDBVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-isocyanatobenzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-isocyanatobenzene
• Synonyms: Pentafluorophenyl isocyanate; 五氟苯基异氰酸酯

Database IDs

• CAS Number: 1591-95-3
• EC Number: 216-470-7
• MDL Number: MFCD01863699
• PubChem SID: 24873607; 162241111
• PubChem CID: 74125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.596311
• LogD (pH = 7.4): 2.596311
• Log P: 2.596311
• Molar Refractivity: 36.212 cm^3
• Polarizability: 12.105395 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52 °C/2 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.6 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C6F5NCO

DETAILS

Sigma Aldrich - 512079

Packaging
5 mL in glass bottle