2-(pentafluorophenyl)acetonitrile

• ChemBase ID: 9698
• Molecular Formular: C8H2F5N
• Molecular Mass: 207.100196
• Monoisotopic Mass: 207.01074017
• SMILES: C(C#N)c1c(F)c(c(c(c1F)F)F)F
• Canonical SMILES: N#CCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2
• InChIKey: YDNOJUAQBFXZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentafluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(pentafluorophenyl)acetonitrile
• Synonyms: 2,3,4,5,6-Pentafluorophenylacetonitrile; Pentafluorophenylacetonitrile; 2,3,4,5,6-Pentafluorobenzyl cyanide; Pentafluorophenylacetonitrile 98%; 2,3,4,5,6-五氟苯乙腈; 2,3,4,5,6-五氟苯基乙腈

Database IDs

• CAS Number: 653-30-5
• EC Number: 211-498-6
• MDL Number: MFCD00013814
• Beilstein Number: 1882341
• PubChem SID: 160973005; 24854916
• PubChem CID: 69554

CALCULATED PROPERTIES

• Acid pKa: 8.966337
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3823044
• LogD (pH = 7.4): 2.370833
• Log P: 2.3824527
• Molar Refractivity: 37.4269 cm^3
• Polarizability: 13.041357 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-109°C/17mm; 107-111 °C/17 mmHg(lit.); 107-111°C/17mm; 110-111°C/17mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.61; 1.61 g/mL at 25 °C(lit.); 1.610
• Refractive Index: 1.439; 1.4390; n20/D 1.439(lit.)

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: C6F5CH2CN