2-(2-fluorophenyl)acetonitrile

• ChemBase ID: 8340
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: Fc1c(cccc1)CC#N
• Canonical SMILES: N#CCc1ccccc1F
• InChI: InChI=1S/C8H6FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
• InChIKey: DAVJMKMVLKOQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)acetonitrile
• IUPAC Traditional name: benzeneacetonitrile, 2-fluoro-
• Synonyms: 2-(2-Fluorophenyl)acetonitrile; 2-Fluorobenzyl cyanide; 2-Fluorophenylacetonitrile; 2-Fluorobenzyl cyanide; 2-Fluorophenylacetonitrile 99%; 2-Fluorophenylacetonitrile; 2-Fluorophenylacetonitrile 90%; 2-氟氰苄; 2-氟苯基乙腈

Database IDs

• CAS Number: 326-62-5
• EC Number: 206-313-0
• MDL Number: MFCD00001897
• Beilstein Number: 1862361
• PubChem SID: 24851908; 160971647
• PubChem CID: 67592

CALCULATED PROPERTIES

• Acid pKa: 12.425703
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8116449
• LogD (pH = 7.4): 1.8116409
• Log P: 1.8116449
• Molar Refractivity: 36.5613 cm^3
• Polarizability: 13.512312 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-117 °C/20 mmHg(lit.); 128-132°C/20mm; 235°C; 235°C
• Flash Point: >100°C(212°F); 204.8 °F; 43°C; 96 °C; 96°C
• Density: 1.059; 1.059 g/mL at 25 °C(lit.); 1.061; 1.14
• Refractive Index: 1.5009; 1.501; 1.5010; n20/D 1.5009(lit.)

Safety Information

• Storage Warning: Flammable/Toxic/Harmful/Irritant; IRRITANT, TOXIC; Toxic/Irritant
• 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; 20/21/22-36/38
• Safety Statements: 16-26-36; 26-36/37
• TSCA Listed: true; 是
• 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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H4CH2CN

DETAILS

Sigma Aldrich - 199346

Packaging
10, 50 g in glass bottle