Basic information
- Standard SMILES
N#Cc1ccc(F)cc1- InChIKey
AEKVBBNGWBBYLL-UHFFFAOYSA-N- Molecular formula
- C7H4FN
- Average molar mass
- 121.11 g/mol
- Monoisotopic mass
- 121.03277735
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-1-CYANO-4-FLUOROBENZENE
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
- InChIKey
- AEKVBBNGWBBYLL-UHFFFAOYSA-N
- SMILES
- Fc1ccc(cc1)C#N
- CAS DataBase Reference
- 1194 · 1194-02-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 VJG35CQV3 · 4VJG35CQV3
- NIST Chemistry Reference
- 4 · Benzonitrile, 4-fluoro-(1194-02-1)
- EPA Substance Registry System
- 4 · 4-Fluorobenzonitrile (1194-02-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 228 · H228-H302+H312+H332
- Precautionary statements
- 210 · P210-P240-P280-P301+P312-P302+P352+P312-P304+P340+P312
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,T,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 36 · 36/37-36/37/39-26-36
- RIDADR
- 1325 · UN 1325
- WGK Germany
- 3 · 3
- RTECS
- 4368500 · DI4368500
- Hazard Note
- Toxic
- TSCA
- TSCA listed
- HazardClass
- 4.1 · 4.1
- PackingGroup
- Ⅱ
- HS Code
- 29269095 · 29269095
- Storage Class
- 4.1 B · 4.1B - Flammable solid hazardous materials
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Sol. 1
- Toxicity
- 50 · mouse,LD50,intraperitoneal,1gm/kg (1000mg/kg),Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986.
- REACH Registrations
- Active
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
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-
Status: Active Update: 19-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31129
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
- Toxic
- safety_code
- 36/37-36/37/39-26-36
- hazard_class
- 4.1
- Storage Class
- 4.1B - Flammable solid hazardous materials
- packing_group
- Ⅱ
- Hazard statements
- H228-H302+H312+H332
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Sol. 1
- Precautionary statements
- P210-P240-P280-P301+P312-P302+P352+P312-P304+P340+P312
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
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Additional notes
DefinitionChEBI: 4-Fluorobenzonitrile is a member of benzenes and a nitrile.
Related reactions
676 records
Linked notes
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