Pentamethylbenzenesulphonyl chloride

HCID 590180

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 52499-94-2
Standard SMILES: Cc1c(C)c(C)c(S(=O)(=O)Cl)c(C)c1C
InChIKey: VDBXRBKVRRJRRW-UHFFFAOYSA-N
Molecular formula: C11H15ClO2S
Average molar mass: 246.75 g/mol
Monoisotopic mass: 246.0481286

Names & identifiers

Preferred name: Pentamethylbenzenesulphonyl chloride
IUPAC: 2,3,4,5,6-pentamethylbenzenesulfonyl chloride
English name: Pentamethylbenzenesulfonyl chloride
Molecular formula: C11H15ClO2S
Molecular weight: 246.75

Names & synonyms

Pentamethylbenzenesulfonyl chloride52499-94-2Pentamethylbenzenesulphonyl chlorideDTXSID10200493EINECS 257-968-4RefChem:859835DTXCID10122984257-968-42,3,4,5,6-pentamethylbenzene-1-sulfonyl chloride2,3,4,5,6-Pentamethylbenzenesulfonyl chlorideMFCD00014722pentamethylbenzene-1-sulfonyl chloride

Show more names

Pentamethylphenylsulfonyl chloridePentamethylbenzenesulfonyl chloride 97%PENTAMETHYLBENZENESULFONYL CHLORIDE, 98+%Pentamethylbenzenesulphonyl chloride, 98+%Benzenesulfonyl chloride, 2,3,4,5,6-pentamethyl-

2,3,4,5,6-pentamethylbenzene-1-sulphonyl chlorideBenzenesulfonyl chloride, pentamethyl-AKOS000144943F874822,3,4,5,6-pentamethylbenzene-1-sulfonylchloride2,3,4,5,6-Pentamethylbenzenesulfonyl chloride #F0001-1356SCHEMBL816659

Database identifiers

CAS: 52499-94-2
PubChem CID: 590180
DTXSID: DTXSID10200493
EC Number: 257-968-4
Nikkaji: J267.340A

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 304

Physicochemical properties

Melting point: 81 · 81-85 °C(lit.)
Boiling point: 362.5 · 362.5±42.0 °C(Predicted)
Density: 1.189 · 1.189±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: crystalline solid
color: Off white to dark grey
Sensitive: Moisture Sensitive
BRN: 2844881 · 2844881
InChI: 1S/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3
InChIKey: VDBXRBKVRRJRRW-UHFFFAOYSA-N
SMILES: Cc1c(C)c(C)c(c(C)c1C)S(Cl)(=O)=O
CAS DataBase Reference: 52499 · 52499-94-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: II
HS Code: 2930909899 · 2930909899
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 5 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 44 reports by companies from 2 notifications to the ECHA C&L Inventory.；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 CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 2930909899
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications

UsesPentamethylbenzenesulfonyl chloride is used as a reactant in the preparation of benzosultam derivatives via chlorosulfonylation of benzene derivatives followed by azide substitution and cobalt-porphyrin-catalyzed amination/cyclization.