pentafluorobenzonitrile

• ChemBase ID: 9587
• Molecular Formular: C7F5N
• Molecular Mass: 193.073616
• Monoisotopic Mass: 192.99509011
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)C#N
• Canonical SMILES: N#Cc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
• InChIKey: YXWJGZQOGXGSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorobenzonitrile
• IUPAC Traditional name: benzonitrile, pentafluoro-
• Synonyms: Pentafluorobenzonitrile; 2,3,4,5,6-Pentafluorobenzonitrile; 2,3,4,5,6-pentafluorobenzonitrile; Pentafluorobenzonitrile 99%; Pentafluorobenzonitrile; 2,3,4,5,6-五氟苯腈; 五氟苯甲腈

Database IDs

• CAS Number: 773-82-0
• EC Number: 212-259-9
• MDL Number: MFCD00001775
• Beilstein Number: 1913453
• PubChem SID: 160972894; 24851788
• PubChem CID: 69882

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5428517
• LogD (pH = 7.4): 2.5428517
• Log P: 2.5428517
• Molar Refractivity: 32.8616 cm^3
• Polarizability: 11.443714 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1-2°C; 1-3°C; 2.4°C
• Boiling Point: 161-162°C; 161-164°C; 162-164 °C(lit.); 162-164°C
• Flash Point: 29 °C; 29°C; 29°C(84°F); 84.2 °F
• Density: 1.53; 1.532; 1.532 g/mL at 25 °C(lit.); 1.566
• Refractive Index: 1.4402; 1.4425; n20/D 1.442(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Irritant; IRRITANT, TOXIC
• European Hazard Symbols: X
• UN Number: 1993; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-20/21/22-36/37/38
• Safety Statements: 16; 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H331-H302-H312-H315-H319-H335-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• 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: 98%; 99%
• Linear Formula: C6F5CN

DETAILS

Sigma Aldrich - 196711

Packaging
10 g in glass bottle