4-Cyanobenzenesulfonyl chloride

HCID 39497

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Basic information

CAS: 49584-26-1
Standard SMILES: N#Cc1ccc(S(=O)(=O)Cl)cc1
InChIKey: DBMFYTQPPBBKHI-UHFFFAOYSA-N
Molecular formula: C7H4ClNO2S
Average molar mass: 201.63 g/mol
Monoisotopic mass: 200.96512705

Names & identifiers

Preferred name: 4-Cyanobenzenesulfonyl chloride
IUPAC: 4-cyanobenzenesulfonyl chloride
English name: 4-Cyanobenzenesulfonyl chloride 97
Molecular formula: C7H4ClNO2S
Molecular weight: 201.63

Names & synonyms

4-Cyanobenzenesulfonyl chlorideRefChem:522243627-710-949584-26-14-cyanobenzene-1-sulfonyl chlorideMFCD00052337Benzenesulfonyl chloride, 4-cyano-4-cyanobenzenesulfonylchloride4-Cyano benzenesulfonyl ChlorideP-CYANOBENZENESULPHONYL CHLORIDESCHEMBL618544-cyano-benzenesulfonyl chloride

Show more names

4-CYANOBENZENESULFON4-(Chlorosulphonyl)benzonitrilep-Cyanobenzenesulphonylchloride4-(Chlorosulfonyl)-benzonitrile4-Cyanobenzenesulphonyl chlorideparaCyanobenzene Sulfonyl Chloride

4-cyanobenzene sulfonyl chloride4-Cyanobenzenesulfonyl chloride, 97%SY0138404-(chlorosulfonyl)benzenecarbonitrile4-cyanophenylsulfonyl chloridep-cyanobenzenesulfonyl chloride4-cyano-benzenesulfC-Nitrile, S-chloride

Database identifiers

CAS: 49584-26-1
PubChem CID: 39497
DTXSID: DTXSID30197912
EC Number: 627-710-9
Nikkaji: J1.058.129J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 66.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 289

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 107 · 107-111 °C (lit.)
Boiling point: 90 · 90-95 °C(Press: 3-4 Torr)
Density: 1.53 · 1.53±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
color: White to Light yellow
Sensitive: Moisture Sensitive
BRN: 777939 · 777939
CAS DataBase Reference: 49584 · 49584-26-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 314 · H314-H317
Precautionary statements: 260 · P260-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338
Hazard Codes: C
Risk Statements: 34 · 34-43-29-20/21/22-14
Safety Statements: 26 · 26-36/37/39-45-30-22-8
RIDADR: 3261 · UN 3261 8/PG 3
WGK Germany: 3 · 3
Hazard Note: Corrosive
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29269090 · 29269090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

wgk: 3
ridadr: UN 3261 8/PG 3
hs_code: 29269090
risk_code: 34-43-29-20/21/22-14
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45-30-22-8
hazard_class: 8
packing_group: II
Hazard statements: H314-H317
Precautionary statements: P260-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications

Uses4-Cyanobenzenesulfonyl chloride is a useful research chemical compound used in the preparation of phenyldiazenyl-sulfonamides as aromatase inhibitors.