2-(2,6-difluorophenyl)acetonitrile

• ChemBase ID: 9369
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: c1ccc(c(c1F)CC#N)F
• Canonical SMILES: N#CCc1c(F)cccc1F
• InChI: InChI=1S/C8H5F2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
• InChIKey: GVAYBGQTAADLJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,6-difluorophenyl)acetonitrile
• Synonyms: 2,6-Difluorobenzyl cyanide; 2,6-Difluorobenzyl cyanide; 2,6-Difluorophenylacetonitrile 98%; 2,6-Difluorophenylacetonitrile; 2,6-Difluorophenylacetonitrile; 2-(2,6-difluorophenyl)acetonitrile; 2,6-二氟苯乙腈

Database IDs

• CAS Number: 654-01-3
• EC Number: 211-504-7
• MDL Number: MFCD00009973
• Beilstein Number: 2614807
• PubChem SID: 160972676; 24856023
• PubChem CID: 69559

CALCULATED PROPERTIES

• Acid pKa: 10.553888
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.954343
• LogD (pH = 7.4): 1.9540426
• Log P: 1.9543469
• Molar Refractivity: 36.7777 cm^3
• Polarizability: 13.281884 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109°C/27mm; 109°C/27mm
• Flash Point: >100°C(212°F); 127.4 °F; 53 °C; 53°C
• Density: 1.238; 1.238 g/mL at 25 °C(lit.)
• Refractive Index: 1.481; 1.4810; n20/D 1.481(lit.)
• Hydrophobicity(logP): 1.85

Safety Information

• Storage Warning: Flammable/Toxic/Harmful/Irritant; TOXIC, FLAMMABLE
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN3276
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37/38; 20/21/22-36/37/38
• Safety Statements: 16-26-27-36/37/39; 9-23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• 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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: F2C6H3CH2CN

DETAILS

Sigma Aldrich - 264512

Packaging
1, 5 g in glass bottle