2-(4-Chlorobenzenesulfonyl)acetonitrile

HCID 735829CAS 1851-09-8
Substructure searchFind similar structures

Basic information

Standard SMILES
N#CCS(=O)(=O)c1ccc(Cl)cc1
InChIKey
HAQGVGPNKGGSMK-UHFFFAOYSA-N
Molecular formula
C8H6ClNO2S
Average molar mass
215.66 g/mol
Monoisotopic mass
214.98077711

Names & identifiers

Preferred name
2-(4-Chlorobenzenesulfonyl)acetonitrile
IUPAC
2-(4-chlorophenyl)sulfonylacetonitrile
English name
4-Chlorophenylsulfonylacetonitrile
Molecular formula
C8H6ClNO2S
Molecular weight
215.66

Names & synonyms

2-(4-chlorobenzenesulfonyl)acetonitrileRefChem:457264672-266-11851-09-82-((4-Chlorophenyl)sulfonyl)acetonitrile4-ChlorophenylsulfonylacetonitrileMFCD000456262-(4-chlorophenyl)sulfonylacetonitrile4-Chlorophenyl Cyanomethyl Sulfone[(4-chlorophenyl)sulfonyl]acetonitrile4-ChlorobenzenesulfonylacetonitrileC8H6ClNO2S
Show more names
104492BUTTPARK 154\04-100OTAVA-BB BB7719100006Cyanomethyl 4-chlorophenyl sulfoneP-CHLOROPHENYLSULFONYL ACETONITRILE4-Chlorophenyl cyanomethyl sulphone4-Chlorobenzenesulphonyl acetontrile
(4-Chlorophenylsulfonyl)acetonitrile(4-chlorobenzenesulfonyl)acetonitrile2-(4-chlorophenylsulfonyl)acetonitrile2-(4-chlorobenzenesulphonyl)acetonitrile2-[(4-chlorophenyl)sulfonyl]acetonitrile2-[(4-chlorophenyl)sulfonyl]ethanenitrile(4-chlorobenzenesulphonyl)acetonitrile[(4-chlorophenyl)sulphonyl]acetonitrile

Database identifiers

CAS
1851-09-8
PubChem CID
735829
DTXSID
DTXSID60352850
EC Number
672-266-1
Nikkaji
J254.942E

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
66.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
13

Physicochemical properties

Melting point
168 · 168-172 °C
Boiling point
421.2 · 421.2±45.0 °C(Predicted)
Density
1.409 · 1.409
refractive index
1.63 · 1.6300 (estimate)
storage temp.
Sealed in dry,Room Temperature
form
Powder

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (14.3%): 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (14.3%)

Safety data

ridadr
3276
hs_code
29049090
risk_code
20/21/22
Signal word
Danger
Symbol(GHS)
GHS06,GHS07
hazard_code
Xn,Xi

Chemistry & industry

Applications

Uses(4-Chlorophenylsulfonyl)acetonitrile react with trimethoxymethyl-benzene, and gives 2-(4-chloro-benzenesulfonyl)-3-methoxy-3-phenyl-acrylonitrile.

Upstream & downstream products

Suppliers41 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

24 records
New reaction record

Linked notes

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