1,2,3,4,5-pentafluoro-6-(prop-2-en-1-yl)benzene

• ChemBase ID: 7771
• Molecular Formular: C9H5F5
• Molecular Mass: 208.128016
• Monoisotopic Mass: 208.03114126
• SMILES: C(=C)Cc1c(F)c(F)c(c(c1F)F)F
• Canonical SMILES: C=CCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H5F5/c1-2-3-4-5(10)7(12)9(14)8(13)6(4)11/h2H,1,3H2
• InChIKey: YBDBTBVNQQBHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-(prop-2-en-1-yl)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-(prop-2-en-1-yl)benzene
• Synonyms: 2,3,4,5,6-Pentafluoro(allylbenzene); 3-(Pentafluorophenyl)prop-1-ene; Allylpentafluorobenzene 97%; Allylpentafluorobenzene; Allylpentafluorobenzene; 烯丙基五氟化苯; 烯丙基五氟苯

Database IDs

• CAS Number: 1736-60-3
• EC Number: 217-083-6
• MDL Number: MFCD00000301
• Beilstein Number: 1971209
• PubChem SID: 24890773; 160971078
• PubChem CID: 74435

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7853262
• LogD (pH = 7.4): 3.7853262
• Log P: 3.7853262
• Molar Refractivity: 41.4273 cm^3
• Polarizability: 14.521633 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102°C; 148-149 °C(lit.); 148-149°C; 150°C
• Flash Point: 0°C; 109.4 °F; 42°C(108°F); 43 °C
• Density: 1.358; 1.358 g/mL at 25 °C(lit.)
• Refractive Index: 1.427; 1.4270; n20/D 1.427(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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 1993 3/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: C6F5CH2CH=CH2

DETAILS

Sigma Aldrich - A34759

Packaging
25 g in glass bottle