CAS 58861-48-6 2-(4-Fluorophenyl)thiophene (HCID 21894783)

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Basic information

CAS: 58861-48-6
Standard SMILES: Fc1ccc(-c2cccs2)cc1
InChIKey: PURJRGMZIKXDMW-UHFFFAOYSA-N
Molecular formula: C10H7FS
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.02524956

Names & identifiers

Preferred name: 2-(4-Fluorophenyl)thiophene
IUPAC: 2-(4-fluorophenyl)thiophene
English name: 2-(4-Fluorophenyl)-thiophene
Molecular formula: C10H7FS
Molecular weight: 178.23

Names & synonyms

2-(4-fluorophenyl)thiophene58861-48-6Thiophene, 2-(4-fluorophenyl)-72TG563TMBEC 611-756-1DTXSID60619591RefChem:84413DTXCID10570345611-756-12-(4-fluorophenyl)-thiophene2-(4-Fluoro-phenyl)-thiopheneMFCD06802535

Show more names

2-(4-FLAKOS BAR-1344Canagliflozin INT2IFLAB-BB F2108-0130Impurity of caglitazinFLUOROPHENYL)THIOPHENECagliflozin Impurity 142-(4-Fluorphenyl)thiophen

Canagliflozin IntermediateUNII-72TG563TMBSCHEMBL154088GEO-03158PB10393AC-29154SY042584F0724

Database identifiers

CAS: 58861-48-6
PubChem CID: 21894783
DTXSID: DTXSID60619591
UNII: 72TG563TMB
EC Number: 611-756-1
Nikkaji: J2.582.693K

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 28.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 141

Physicochemical properties

Melting point: 51 to · 51.0 to 55.0 °C
Boiling point: 252.3 · 252.3±15.0 °C(Predicted)
Density: 1.2 · 1.200±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
solubility: soluble in Methanol
form: powder to crystal
color: Light orange to Yellow to Green
InChI: InChI=1S/C10H7FS/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H
InChIKey: PURJRGMZIKXDMW-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(F)C=C2)SC=CC=1
CAS DataBase Reference: 58861 · 58861-48-6
FDA UNII: 72 TG563TMB · 72TG563TMB
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationREACH registered substance: 2-(4-fluorophenyl)thiophene (EC: 611-756-1)

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302+H312+H332-H315-H319
REACH Registrations: Active
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications

Uses2-(4-Fluorophenyl)-thiophene can be used to prepare Canagliflozin (C175190) as sodium-dependent glucose co-transporter 2 (SGLT2) inhibitor for treatment of type 2 diabetes mellitus.