4-Fluorobenzonitrile
Basic information
- CAS
1194-02-1- Standard SMILES
N#Cc1ccc(F)cc1- InChIKey
AEKVBBNGWBBYLL-UHFFFAOYSA-N- Molecular formula
- C7H4FN
- Average molar mass
- 121.11 g/mol
- Monoisotopic mass
- 121.03277729
Overview
4-Fluorobenzonitrile is a nitrile and a member of benzenes.
Names & identifiers
- Preferred name
- 4-Fluorobenzonitrile
- IUPAC
- 4-fluorobenzonitrile
- English name
- 4-Fluorobenzonitrile
- Molecular formula
- C7H4FN
- Molecular weight
- 121.11
Names & synonyms
4-FluorobenzonitrileBenzonitrile, 4-fluoro-4-CYANOFLUOROBENZENE4-fluorocyanobenzeneEINECS 214-784-94VJG35CQV3NSC 88330NSC-88330DTXSID60616004-FLUORO-BENZOIC ACID-NITRILERefChem:99005DTXCID4033502
Show more names
PFBNFor fluorobenzonitrile4-fluoronitrile4-florobenzonitrileP-Fluorobenzonitile4-fluoro-benzonitrilp-fluoro-benzonitril
214-784-9AEKVBBNGWBBYLL-UHFFFAOYSA-NInChI=1/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-41194-02-1p-Fluorobenzonitrilep-CyanofluorobenzeneBENZONITRILE, p-FLUORO-MFCD00001812
Database identifiers
- CAS
1194-02-1- PubChem CID
- 14517
- DTXSID
DTXSID6061600- ChEMBL
CHEMBL3248213- ChEBI
CHEBI:194793- UNII
- 4VJG35CQV3
- EC Number
- 214-784-9
- Nikkaji
- J124D
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 32 · 32-34 °C (lit.)
- Boiling point
- 188 °C/750 · 188 °C/750 mmHg (lit.)
- Density
- 1.107 · 1.1070
- refractive index
- 1.4925 · 1.4925
- Flash point
- 150 °F · 150 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Chloroform, Ethyl Acetate
- form
- Crystalline Low Melting Solid
- color
- White
- Water Solubility
- Insoluble in water.
- BRN
- 2041517 · 2041517
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H228 (13.6%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 59 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzonitrile, 4-fluoro-
REACH registered substance: 4-fluorobenzonitrile (EC: 214-784-9)
Hazard Classes and CategoriesFlam. Sol. 1 (13.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DI4368500
- ridadr
- UN 1325
- hs_code
- 29269095
- Toxicity
- mouse,LD50,intraperitoneal,1gm/kg (1000mg/kg),Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986.
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 4-fluoro-: ACTIVE
Applications
Uses4-Fluorobenzonitrile is used as chemical intermediate, solvent for perfumes and pharmaceuticals, stabilizer for chlorinated solvents, HPLC analysis, catalyst and component of transition-metal complex catalysts.
Uses4-Fluorobenzonitrile is used in the synthesis of flurenones, pharmaceutical prerequisites, as well as opiod receptor antagonists.
General Description4-Fluorobenzonitrile undergoes metal-mediated coupling to yield eight-membered thorium(IV) tetraazamacrocycle. It undergoes condensation with diphenylamine to yield monomer 4-cyanotriphenylamine.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
676 records
Compound notes
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