2-Fluoroethyl p-Toluenesulfonate

HCID 256019CAS 383-50-6

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(S(=O)(=O)OCCF)cc1
InChIKey: XNRDLSNSMTUXBV-UHFFFAOYSA-N
Molecular formula: C9H11FO3S
Average molar mass: 218.25 g/mol
Monoisotopic mass: 218.04129343

Names & identifiers

Preferred name: 2-Fluoroethyl p-Toluenesulfonate
IUPAC: 2-fluoroethyl 4-methylbenzenesulfonate
English name: 2-Fluoroethyl 4-methylbenzenesulfonate
Molecular formula: C9H11FO3S
Molecular weight: 218.25

Names & synonyms

2-fluoroethyl p-toluenesulfonateRefChem:472637834-543-72-fluoroethyl 4-methylbenzenesulfonate383-50-62-Fluoroethyl tosylateMFCD016580612-Fluoroethyltosylatep-Toluenesulfonic acid 2-fluoroethyl esterToluene-4-sulfonic acid 2-fluoroethyl ester2-FLUOROETHYL 4-METHYLBENZENE-1-SULFONATEp-Toluenesulfonic acid, 2-fluoroethyl ester

Show more names

Fluoroethylp-tosylateL-TRYPTOPHAN/D-TRYPTOPHAN2-Fluoroethyl 4-methylbenFLUOROETHYL 4-TOLUENESULFONATEFluoroethyl p-toluenesulfonate2-Fluoro-ethanol 1-( tosylate)

2-fluoroethyl-p-toluenesulfonate1-(4-methylphenylsulfonyloxy)-2-fluoroethaneToluene-4-sulfonic acid 2-fluoro-ethyl ester2-FLUOROETHANOL TOSYLATE2-Fluoroethyl p-toluenesulphonateETHANOL,2-FLUORO-,1-(4-METHYLBENZENESULFONATE)fluoroethyltosylatefluoroethyl tosylate

Database identifiers

CAS: 383-50-6
PubChem CID: 256019
DTXSID: DTXSID80292385
EC Number: 834-543-7
Nikkaji: J1.846.600G

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 250

Physicochemical properties

Boiling point: 140 °C/1mmHg · 140°C/1mmHg(lit.)
Density: 1.29 g/cm3 · 1.290 g/cm3
refractive index: 1.506 to · 1.5060 to 1.5100
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Clear Colourless to Pale Brown
InChI: InChI=1S/C9H11FO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
InChIKey: XNRDLSNSMTUXBV-UHFFFAOYSA-N
SMILES: C(OS(C1=CC=C(C)C=C1)(=O)=O)CF
CAS DataBase Reference: 383 · 383-50-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2930909899
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

Uses2-Fluoroethyl Tosylate is an intermediate used in the preparation and pre-clinical evaluation of new class of high-affinity 18F-labeled PSMA ligands for detection of prostate cancer by positron emission tomography (PET) imaging.