CAS 80-41-1 Ethanol, 2-chloro-, 1-(4-methylbenzenesulfonate) (HCID 6639)

Names & identifiers

Preferred name: Ethanol, 2-chloro-, 1-(4-methylbenzenesulfonate)
IUPAC: 2-chloroethyl 4-methylbenzenesulfonate
English name: 2-CHLOROETHYL P-TOLUENESULFONATE
Molecular formula: C9H11ClO3S
Molecular weight: 234.7

Names & synonyms

2-Chloroethyl p-toluenesulfonate2-Chloroethyl toluene-4-sulphonateEthanol, 2-chloro-, 1-(4-methylbenzenesulfonate)DTXSID20883256RefChem:592335DTXCID501022800201-277-280-41-12-Chloroethyl 4-methylbenzenesulfonate2-Chloroethyl tosylate2-Chloroethyl p-tosylate2-Tosyloxyethyl chloride

Show more names

2-chloroethyltosylate2-tosyloxyethylchloride2-Chloroethanol tosylate-Chloroethyl-p-toluenesulfnate2-CHLOROETHYL 4-TOLUENESULFONATEβ-Chloroethyl p-toluenesulfonate2-CHLOROETHYL P-TOLUENESULPHONATE

MFCD00000970Ethanol, 2-chloro-, 4-methylbenzenesulfonate2-Chloroethanol p-toluenesulfonatep-Toluenesulfonic acid, 2-chloroethyl ester2-(p-Toluenesulfonyloxy)ethyl chlorideEthanol, 2-chloro-, p-toluenesulfonateNSC 60792-chloroethyl-p-toluenesulfonate

Database identifiers

CAS: 80-41-1
PubChem CID: 6639
DTXSID: DTXSID20883256
ChEMBL: CHEMBL166116
EC Number: 201-277-2
Nikkaji: J48.050I

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 250

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 157 · 157-161℃
Boiling point: 153 °C0.3 · 153 °C0.3 mm Hg(lit.)
Density: 1.294 g/mL · 1.294 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.529(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Liquid
color: Clear colorless to yellow
BRN: 1968816 · 1968816
InChI: 1S/C9H11ClO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
InChIKey: ZXNMIUJDTOMBPV-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)S(=O)(=O)OCCCl
CAS DataBase Reference: 80 · 80-41-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
EPA Substance Registry System: 2 · Ethanol, 2-chloro-, 4-methylbenzenesulfonate (80-41-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 320 · H320-H302
Precautionary statements: 280 f-P264-P270-P301+P312+P330-P305+P351+P338+P337+P313-P501 · P280f-P264-P270-P301+P312+P330-P305+P351+P338+P337+P313-P501
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 23 · 23-36/37/39-24/25
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
RTECS: 6475000 · XT6475000
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29055900 · 29055900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: XT6475000
ridadr: 2810
hs_code: 29055900
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 23-36/37/39-24/25
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H320-H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280f-P264-P270-P301+P312+P330-P305+P351+P338+P337+P313-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationEthanol, 2-chloro-, 1-(4-methylbenzenesulfonate): ACTIVE

Applications

Uses2-Chloroethyl 4-methylbenzenesulfonate is a useful reactant for the synthesis of triphenylethanamine derivatives, and fluorinated carbazole derivatives.

Uses2-Chloroethyl p-toluenesulfonate was used to develop method for the determination of a variety of hydrophobic aromatic sulfonates by micellar electrokinetic chromatography.