2-(4-Fluorobenzenesulfonyl)acetonitrile

HCID 565732

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Basic information

CAS: 32083-66-2
Standard SMILES: N#CCS(=O)(=O)c1ccc(F)cc1
InChIKey: WBXJZTLPEMITJL-UHFFFAOYSA-N
Molecular formula: C8H6FNO2S
Average molar mass: 199.2 g/mol
Monoisotopic mass: 199.01032765

Names & identifiers

Preferred name: 2-(4-Fluorobenzenesulfonyl)acetonitrile
IUPAC: 2-(4-fluorophenyl)sulfonylacetonitrile
English name: (4-FLUOROBENZENESULFONYL)ACETONITRILE
Molecular formula: C8H6FNO2S
Molecular weight: 199.2

Names & synonyms

2-(4-fluorobenzenesulfonyl)acetonitrileRefChem:457653670-584-532083-66-2(4-Fluorobenzenesulfonyl)acetonitrile[(4-fluorophenyl)sulfonyl]acetonitrile2-((4-Fluorophenyl)sulfonyl)acetonitrile2-(4-fluorophenyl)sulfonylacetonitrile2-[(4-fluorophenyl)sulfonyl]acetonitrileMFCD00179339(4-fluorobenzenesulphonyl)acetonitrile((4-Fluorophenyl)sulfonyl)acetonitrile

Show more names

AKOS BBS-00002847BUTTPARK 94\04-214-Fluorophenylsulfonylacetonitril4-Fluorophenylsulfonylacetonitrile, 97%

[(4-Fluorophenyl)sulphonyl]acetonitrile2-[(4-fluorophenyl)sulfonyl]ethanenitrileAcetonitrile, [(4-fluorophenyl)sulfonyl]-4-FluorophenylsuMaybridge1_004494SCHEMBL2320786HMS554E06DTXSID80340572

Database identifiers

CAS: 32083-66-2
PubChem CID: 565732
DTXSID: DTXSID80340572
EC Number: 670-584-5
Nikkaji: J2.649.919D

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 66.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 303

Physicochemical properties

Melting point: 87 °C · 87 °C
Boiling point: 390.5 · 390.5±42.0 °C(Predicted)
Density: 1.37 · 1.370±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
form: crystalline solid
color: White
CAS DataBase Reference: 32083 · 32083-66-2(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H331
Precautionary statements: 261 · P261-P280h-P304+P340-P311a-P405-P501a
Hazard Codes: T
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 3276 · 3276
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2930909899 · 2930909899
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 · 4 items

Danger

H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (16.7%)

Safety data

ridadr: 3276
hs_code: 2930909899
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: T
hazard_note: Toxic
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H331
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280h-P304+P340-P311a-P405-P501a

Chemistry & industry

Applications

Uses4-Fluorophenylsulfonylacetonitrile is used to produce 3-(4-fluoro-benzenesulfonyl)-thiophen-2-ylamine with [1,4]dithiane-2,5-diol. It is also used as pharmaceutical intermediates.