4-(Trifluoromethyl)benzenesulfonyl chloride (HCID 2777399)

Names & identifiers

Preferred name: 4-(Trifluoromethyl)benzenesulfonyl chloride
IUPAC: 4-(trifluoromethyl)benzenesulfonyl chloride
English name: 4-(Trifluoromethyl)benzene-1-sulfonyl chloride
Molecular formula: C7H4ClF3O2S
Molecular weight: 244.62

Names & synonyms

4-(Trifluoromethyl)benzenesulfonyl chloride2991-42-6DTXSID50380506RefChem:97588DTXCID90331532628-503-64-(trifluoromethyl)benzene-1-sulfonyl chlorideMFCD000424224-(trifluoromethyl)benzenesulfonylchloride4-trifluoromethylbenzenesulfonyl chloridep-trifluoromethylbenzenesulfonyl chloride4-trifluoromethylbenzene sulfonyl chloride

Show more names

4-(TRIFLUOROMETHYL)BENZENESULPHONYL CHLORIDEBUTTPARK 52\11-364-(Chlorosulphonyl)benzotrifluoride4-(Trifluoromethyl)benzenesulfonylChlorTrifluoroMethyl-benzenesulfonyl chloride4-(TRIFLUOROMETHYL)BENZENESULFONYCHLORIDE4-(trifluoroMethyl)benzene sulfonyl chloriep-(triflouromethyl)benzenesulfonyl Chloride

p-(trifluoromethyl)benzenesulfonyl chlorideBenzenesulfonyl chloride, 4-(trifluoromethyl)-4-(trifluoromethyl)phenylsulfonyl chloride4-(trifluoromethyl)benzenesulfonic acid chlorideSCHEMBL61336AC-805CK2502SBB063004

Database identifiers

CAS: 2991-42-6
PubChem CID: 2777399
DTXSID: DTXSID50380506
EC Number: 628-503-6
Nikkaji: J1.687.297K

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 285

Physicochemical properties

Melting point: 30 · 30-34 °C(lit.)
Boiling point: 76 °C · 76 °C
Density: 1.532 · 1.532±0.06 g/cm3(Predicted)
Flash point: 220 °F · 220 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Low Melting Solid
color: White to pale yellow
Sensitive: Moisture Sensitive
BRN: 2113604 · 2113604
InChI: InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey: OZDCZHDOIBUGAJ-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=CC=C(C(F)(F)F)C=C1
CAS DataBase Reference: 2991 · 2991-42-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 14 · 14-34
Safety Statements: 22 · 22-26-36/37/39-45-26 36/37/3945
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Corrosive/Moisture Sensitive
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29049090 · 29049090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

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

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29049090
risk_code: 14-34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Moisture Sensitive
safety_code: 22-26-36/37/39-45-26 36/37/3945
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications · 1 item

Uses4-(Trifluoromethyl)benzenesulfonyl chloride may be used to synthesize β-arylated thiophenes and 2,5-diarylated pyrrolevia palladium catalyzed desulfitative arylation of thiophenes and pyrroles, respectively.4-(Trifluoromethyl)benzenesulfonyl chloride and N-vinylpyrrolidinone in acetonitrile can undergo photo-irradiation with visible light in the presence of Ir(ppy)2(dtbbpy)PF6 ([4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis[2-(2-pyridinyl-N)phenyl-C]iridium(III)hexafluorophosphate) and disodium phosphate to give the corresponding E-vinyl sulfone.