2-Chloro-4-cyanobenzene-1-sulfonyl chloride
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Basic information
- CAS
254749-11-6- Standard SMILES
N#Cc1ccc(S(=O)(=O)Cl)c(Cl)c1- InChIKey
GNJOWOAPHOFJBW-UHFFFAOYSA-N- Molecular formula
- C7H3Cl2NO2S
- Average molar mass
- 236.07 g/mol
- Monoisotopic mass
- 234.9261549
Names & identifiers
- Preferred name
- 2-Chloro-4-cyanobenzene-1-sulfonyl chloride
- IUPAC
- 2-chloro-4-cyanobenzenesulfonyl chloride
- English name
- 2-CHLORO-4-CYANOBENZENESULFONYL CHLORIDE
- Molecular formula
- C7H3Cl2NO2S
- Molecular weight
- 236.08
Names & synonyms
2-Chloro-4-Cyanobenzene-1-Sulfonyl ChlorideRefChem:468938626-290-4254749-11-62-Chloro-4-cyanobenzenesulfonyl chlorideMFCD00177089C7H3Cl2NO2S2-chloro-4-cyano-benzenesulfonyl ChlorideBenzenesulfonyl chloride, 2-chloro-4-cyano-SCHEMBL1020883DTXSID10370903AMY3122
Show more names
BUTTPARK 96\50-273-Chloro-4-(chlorosulphonyl)benzonitrile2-Chloro-4-cyanobenzenesulfonyl chloride 96%2-Chloro-4-cyanobenzenesulphonyl chloride, 95%+Benzenesulfonyl chloride, 2-chloro-4-cyano- (9CI)
2-Chloro-4-cyanobenzenesulphonyl chlorideGNJOWOAPHOFJBW-UHFFFASCHEMBL29948706GNJOWOAPHOFJBW-UHFFFAOYSA-NEKA74911SBB066476AKOS0052546102-chloro-4-cyanobenzene sulfonyl chloride
Database identifiers
- CAS
254749-11-6- PubChem CID
- 2735722
- DTXSID
DTXSID10370903- EC Number
- 626-290-4
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 66.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 326
Physicochemical properties
- Melting point
- 102 · 102-106 °C
- Boiling point
- 348.9 · 348.9±32.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- Appearance
- Off-white to light yellow Solid
- InChI
- 1S/C7H3Cl2NO2S/c8-6-3-5(4-10)1-2-7(6)13(9,11)12/h1-3H
- InChIKey
- GNJOWOAPHOFJBW-UHFFFAOYSA-N
- SMILES
- Clc1cc(ccc1S(Cl)(=O)=O)C#N
- CAS DataBase Reference
- 254749 · 254749-11-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 314 · H314-H317
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
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (11.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (88.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H332 (11.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P260, P261, P264, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (11.1%)；Acute Tox. 4 (11.1%)；Skin Corr. 1B (100%)；Skin Sens. 1 (88.9%)；Acute Tox. 4 (11.1%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 1759 8/PG 3
- hs_code
- 2926907090
- risk_code
- 34-43
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
Chemistry & industry
Applications
Uses2-Chloro-4-cyanobenzenesulfonyl Chloride is used in preparation of Hydroxysulfonyloxaazaspirodecanylaminopropoxybenzenesulfonamide derivatives for use as beta-3 Adrenergic receptor modulators.
Related reactions
2 records
Compound notes
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