4-fluorobenzonitrile

• ChemBase ID: 7961
• Molecular Formular: C7H4FN
• Molecular Mass: 121.1117632
• Monoisotopic Mass: 121.03277735
• SMILES: Fc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)F
• InChI: InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H
• InChIKey: AEKVBBNGWBBYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzonitrile
• IUPAC Traditional name: benzonitrile, 4-fluoro-
• Synonyms: 4-Fluorobenzonitrile; p-FLUOROBENZONITRILE; 4-Fluorobenzonitrile 98%; 4-Fluorobenzonitrile; 4-Cyanofluorobenzene; 对氟苯腈; 4-氟苯甲腈

Database IDs

• CAS Number: 1194-02-1
• EC Number: 214-784-9
• MDL Number: MFCD00001812
• Beilstein Number: 2041517
• PubChem SID: 24848410; 160971268
• PubChem CID: 14517

CALCULATED PROPERTIES

• Molar Refractivity: 31.996 cm^3
• Polarizability: 11.8241825 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.972044
• LogD (pH = 7.4): 1.972044
• Log P: 1.972044

PROPERTIES

Physical Property

• Melting Point: 32-34 °C(lit.); 34-37°C; 35-37°C
• Boiling Point: 186-188°C; 188 °C/750 mmHg(lit.); 188°C/750mm
• Flash Point: 149 °F; 65 °C; 65°C; 65°C(149°F)

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, IRRITANT-HARMFUL
• RTECS: DI4368500
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 20/21/22; 21/22-36/37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H332; H302-H312-H315-H319-H335
• GHS Precautionary statements: P210-P280; P280H-P305+P351+P338-P309+P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: FC6H4CN

DETAILS

MP Biomedicals - 05203197

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3550

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

Sigma Aldrich - 139416

Packaging
5, 25 g in glass bottle

REFERENCES

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