2-fluorobenzonitrile

• ChemBase ID: 7962
• Molecular Formular: C7H4FN
• Molecular Mass: 121.1117632
• Monoisotopic Mass: 121.03277735
• SMILES: Fc1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1F
• InChI: InChI=1S/C7H4FN/c8-7-4-2-1-3-6(7)5-9/h1-4H
• InChIKey: GDHXJNRAJRCGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluorobenzonitrile
• IUPAC Traditional name: 2-fluorobenzonitrile
• Synonyms: o-FLUOROBENZONITRILE; 2-Fluorobenzonitrile; 2-Cyanofluorobenzene; 2-Fluorocyanobenzene; o-Cyanofluorobenzene; 2-Fluorophenyl Cyanide; o-Fluorobenzonitrile; NSC 88278; 2-Fluorobenzenenitrile; 2-Fluorobenzonitrile; 2-Fluorobenzonitrile 99%; 邻氟苯腈; 2-氟苯甲腈

Database IDs

• CAS Number: 394-47-8
• EC Number: 206-897-7
• MDL Number: MFCD00001773
• Beilstein Number: 2042184
• PubChem SID: 160971269; 24870362; 24851778
• PubChem CID: 67855

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.972044
• LogD (pH = 7.4): 1.972044
• Log P: 1.972044
• Molar Refractivity: 31.996 cm^3
• Polarizability: 11.826075 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Liquid
• Boiling Point: 196-198°C; 90 °C/21 mmHg(lit.); 90°C/21mm; 92-95°C/22mm
• Flash Point: 165.2 °F; 73°C; 73°C(163°F); 74 °C
• Density: 1.116; 1.116 g/mL at 25 °C(lit.); 1.138
• Refractive Index: 1.5070; 1.5083; n20/D 1.505; n20/D 1.505(lit.)
• Hydrophobicity(logP): 1.718

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 22-37/38-41
• Safety Statements: 23-26-36/37; 26-39
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H335-H227; H302-H315-H318-H335
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309+P311; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 98%; 99%
• Grade: purum
• Linear Formula: FC6H4CN

DETAILS

MP Biomedicals - 05211206

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3530

JOC., 58, 3229 (1993): the fluorine substituent can be displaced by various nucleophiles to give e.g thioethers.

Sigma Aldrich - 196649

Packaging
5, 25, 100 g in glass bottle

REFERENCES

• Displacement of the fluoro-substituent by phenols, thiophenols or arylamines, to give the corresponding diaryl ethers, thioethers or amines, is promoted by KF on alumina in the presence of 18-crown-6: J. Org. Chem., 58, 3229 (1993).