Basic information
- Standard SMILES
N#CCc1ccc(F)cc1- InChIKey
JHQBLYITVCBGTO-UHFFFAOYSA-N- Molecular formula
- C8H6FN
- Average molar mass
- 135.14 g/mol
- Monoisotopic mass
- 135.04842741
Names & identifiers
- Preferred name
- Benzeneacetonitrile, 4-fluoro-
- IUPAC
- 2-(4-fluorophenyl)acetonitrile
- English name
- 4-Fluorophenylacetonitrile
- Molecular formula
- C8H6FN
- Molecular weight
- 135.14
Names & synonyms
4-Fluorophenylacetonitrile459-22-34-Fluorobenzyl cyanidep-Fluorobenzyl cyanideBenzeneacetonitrile, 4-fluoro-4-Fluorobenzylcyanide4-Fluorobenzeneacetonitrilep-FluorophenylacetonitrileAcetonitrile, (p-fluorophenyl)-EINECS 207-286-8NSC 60739BRN 1907764
Show more names
4-FluorobenzylAM0210000 [RTECS]4-Fluoroacetonitrile4-FLUOROBENZYLNITRILEp-Fluorobenzyl nitrile4-FluorobenzylCyanide>4-Fluoroethylene nitrilePARA-FLUOROBENZYL CYANIDE
554W6Z2TV5NSC-60739DTXSID8060030P-FLUOROBENZENEACETONITRILE4-09-00-01673 (Beilstein Handbook Reference)RefChem:562966DTXCID1040451207-286-8
Database identifiers
- CAS
459-22-3- PubChem CID
- 68016
- DTXSID
DTXSID8060030- UNII
- 554W6Z2TV5
- EC Number
- 207-286-8
- Nikkaji
- J1.534B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
SpringerMaterials PropertiesDielectric constant
Physicochemical properties
- Melting point
- 86 °C · 86°C
- Boiling point
- 119 · 119-120 °C/18 mmHg (lit.)
- Density
- 1.126 g/mL · 1.126 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5002(lit.)
- Flash point
- 227 °F · 227 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Liquid
- color
- Clear colorless to light yellow
- BRN
- 1907764 · 1907764
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- InChI=1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
- InChIKey
- JHQBLYITVCBGTO-UHFFFAOYSA-N
- SMILES
- C1(CC#N)=CC=C(F)C=C1
- CAS DataBase Reference
- 459 · 459-22-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 554 W6Z2TV5 · 554W6Z2TV5
- NIST Chemistry Reference
- 4 · 4-Fluorophenylacetic acid nitrile(459-22-3)
- EPA Substance Registry System
- 4 · Benzeneacetonitrile, 4-fluoro- (459-22-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,T,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-20/21/22/36/37/38-20/20/22
- Safety Statements
- 26 · 26-36-24/25-26/36/37/39
- RIDADR
- 3276 · UN 3276 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 210000 · AM0210000
- Hazard Note
- Toxic
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 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
Warning
H302 (96.1%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (96.1%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AM0210000
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38-20/21/22/36/37/38-20/20/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic
- safety_code
- 26-36-24/25-26/36/37/39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetonitrile, 4-fluoro-: INACTIVE
Applications
Uses4-Fluorophenylacetonitrile is used as a reagent in the synthesis of novel Daidzein analogs which exhibit anti-influenza activity in vitro. It is also used as a reagent in the synthesis of benzylbenzo[d]thiazole sulfonamides which exhibit anti-inflammatory activity.
General Description4-Fluorophenylacetonitrile is starting reagent in the synthesis of 1-Alkyl-N-[2-ethyl-2-(4-fluorophenyl)butyl]piperidine-4-carboxamide derivatives.
Upstream & downstream products
Downstream products
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Related reactions
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