2-(4-fluorophenyl)acetonitrile

• ChemBase ID: 8341
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: Fc1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)F
• InChI: InChI=1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
• InChIKey: JHQBLYITVCBGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)acetonitrile
• IUPAC Traditional name: benzeneacetonitrile, 4-fluoro-
• Synonyms: 4-Fluorobenzyl cyanide; p-FLUOROBENZYL CYANIDE; 4-Fluorophenylacetonitrile; 4-Fluorobenzyl cyanide; 4-Fluorophenylacetonitrile 98%; 4-Fluorophenylacetonitrile; (4-fluorophenyl)acetonitrile; 4-氟氰苄; 对氟苯乙腈; 4-氟苯乙腈

Database IDs

• CAS Number: 459-22-3
• EC Number: 207-286-8
• MDL Number: MFCD00001917
• Beilstein Number: 1907764
• PubChem SID: 160971648; 24846576
• PubChem CID: 68016

CALCULATED PROPERTIES

• Acid pKa: 13.960321
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8116449
• LogD (pH = 7.4): 1.8116448
• Log P: 1.8116449
• Molar Refractivity: 36.5613 cm^3
• Polarizability: 13.512451 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Boiling Point: 119-120 °C/18 mmHg(lit.); 119-120°C/18mm; 238°C
• Flash Point: 108 °C; 108°C; 108°C(226°F); 226.4 °F
• Density: 1.126; 1.126 g/mL at 25 °C(lit.); 1.130
• Refractive Index: 1.5002; n20/D 1.5002(lit.)
• Hydrophobicity(logP): 1.707

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant
• RTECS: AM0210000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 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 3276 6.1/PG 3

Product Information

• Purity: 95%; 98%; 98+%; 99%
• Linear Formula: FC6H4CH2CN

DETAILS

MP Biomedicals - 05213112

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 102407

Packaging
25, 100 g in glass bottle