3,5-Dimethylbenzenesulfonyl chloride

HCID 2736235

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Basic information

CAS: 2905-27-3
Standard SMILES: Cc1cc(C)cc(S(=O)(=O)Cl)c1
InChIKey: LSAGRAXLOLZVKO-UHFFFAOYSA-N
Molecular formula: C8H9ClO2S
Average molar mass: 204.67 g/mol
Monoisotopic mass: 204.00117821

Names & identifiers

Preferred name: 3,5-Dimethylbenzenesulfonyl chloride
IUPAC: 3,5-dimethylbenzenesulfonyl chloride
English name: 3,5-DIMETHYLBENZENESULFONYL CHLORIDE
Molecular formula: C8H9ClO2S
Molecular weight: 204.67

Names & synonyms

3,5-Dimethylbenzenesulfonyl chloride2905-27-33,5-dimethylbenzene-1-sulfonyl chlorideDTXSID20371224RefChem:487019DTXCID40322258627-462-1MFCD030946553,5-Dimethylbenzenesulphonyl chlorideBenzenesulfonyl chloride, 3,5-dimethyl-AKOS000117309PS-10896

Show more names

5-(Chlorosulphonyl)-m-xylene3,5-Dimethylbenzenesulfonyl chloride,97%3,5-DiMethylbenzenesulfonyl chloride 97%3,5-DiMethylbenzenesulfonyl chloride, 97% 1GR

3,5-Dimethylbenzenesulfonyl chloride, 97%3,5-Dimethylbenzene-1-sulfonylchloride3,5-DimeAM20040108SCHEMBL587103(3,5-dimethylphenyl)chlorosulfoneLSAGRAXLOLZVKO-UHFFFAOYSA-NBBL104389

Database identifiers

CAS: 2905-27-3
PubChem CID: 2736235
DTXSID: DTXSID20371224
EC Number: 627-462-1

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 232

Physicochemical properties

Melting point: 90 · 90-94 °C(lit.)
Boiling point: 89 · 89-90 °C(Press: 0.2 Torr)
Density: 1.29 · 1.290±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: 2 · Storage temp. 2-8°C
form: Crystalline Powder
color: White to yellow
Sensitive: Moisture Sensitive
BRN: 2640617 · 2640617
InChI: 1S/C8H9ClO2S/c1-6-3-7(2)5-8(4-6)12(9,10)11/h3-5H,1-2H3
InChIKey: LSAGRAXLOLZVKO-UHFFFAOYSA-N
SMILES: Cc1cc(C)cc(c1)S(Cl)(=O)=O
CAS DataBase Reference: 2905 · 2905-27-3(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 · 26-36/37/39-45-39-37-36-A26
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Corrosive
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

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 47 reports by companies from 3 notifications to the ECHA C&L Inventory.

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: 29049090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45-39-37-36-A26
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

Uses3,5-Dimethylbenzenesulfonyl chloride (dmbSO2Cl) may be used to synthesize hexa-2,4-diyne-1,6-diyl bis(3,5-dimethylbenzenesulfonate) and C2-symmetric ligands, N(SO2R)(CH2Z)2 [where, Z = CH2NH2; R = dmb].