1-(4-Fluorobenzenesulfonyl)pyrrolidine

HCID 796578

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Basic information

CAS: 157187-14-9
Standard SMILES: O=S(=O)(c1ccc(F)cc1)N1CCCC1
InChIKey: BLFZDHIRHPQTDJ-UHFFFAOYSA-N
Molecular formula: C10H12FNO2S
Average molar mass: 229.27 g/mol
Monoisotopic mass: 229.05727784

Names & identifiers

Preferred name: 1-(4-Fluorobenzenesulfonyl)pyrrolidine
IUPAC: 1-(4-fluorophenyl)sulfonylpyrrolidine
English name: 1-Fluoro-4-(pyrrolidinosulfonyl)benzene
Molecular formula: C10H12FNO2S
Molecular weight: 229.27

Names & synonyms

1-(4-fluorobenzenesulfonyl)pyrrolidineRefChem:425471849-210-1157187-14-91-((4-Fluorophenyl)sulfonyl)pyrrolidine1-(4-Fluorophenylsulfonyl)pyrrolidine1-[(4-Fluorophenyl)sulphonyl]pyrrolidine1-(4-fluorophenyl)sulfonylpyrrolidine1-[(4-fluorophenyl)sulfonyl]pyrrolidineMFCD007837561-Fluoro-4-(pyrrolidinosulfonyl)benzene4-fluoro-1-(pyrrolidinylsulfonyl)benzene

Show more names

Pyrrolidine,1-[(4-fluorophenyl)sulfonyl]-1-Fluoro-4-(pyrrolidinosulfonyl)benzene USP/EP/BP

1-(4-Fluoro-benzenesulfonyl)-pyrrolidineChemDiv3_007634Cambridge id 5345212MLS001202824SCHEMBL3236916CHEMBL1719747DTXSID70355317BLFZDHIRHPQTDJ-UHFFFAOYSA-N

Database identifiers

CAS: 157187-14-9
PubChem CID: 796578
DTXSID: DTXSID70355317
ChEMBL: CHEMBL1719747
EC Number: 849-210-1

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 298

Experimental & physicochemical properties

Solubility>34.4 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Boiling point: 336.8 · 336.8±44.0 °C(Predicted)
Density: 1.338 · 1.338
storage temp.: 2 · 2-8°C
pka: -5.05 · -5.05±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319-H335-H315
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xi
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (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 CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
Hazard statements: H302-H319-H335-H315
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P