CAS 217959-45-0 4-Hydroxy-2-(trifluoromethyl)thiophene (HCID 11084273)

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Basic information

CAS: 217959-45-0
Standard SMILES: Oc1csc(C(F)(F)F)c1
InChIKey: JFSLKQBFXHGCHW-UHFFFAOYSA-N
Molecular formula: C5H3F3OS
Average molar mass: 168.14 g/mol

Names & identifiers

Preferred name: 4-Hydroxy-2-(trifluoromethyl)thiophene
IUPAC: 5-(trifluoromethyl)thiophen-3-ol
English name: 5-Trifluoromethylthiophene-3-one
Molecular formula: C5H3F3OS
Molecular weight: 168.14

Names & synonyms

4-Hydroxy-2-(trifluoromethyl)thiophene217959-45-05-(trifluoromethyl)thiophen-3-ol5-trifluoromethyl-3-hydroxythiopheneMFCD07779810C5H3F3OSThiophene-3-ol, 5-(trifluoromethyl)-3-HYDROXY-5-TRIFLUOROMETHYLTHIOPHENESCHEMBL12443705-trifluoromethyl-thiophen-3-olJFSLKQBFXHGCHW-UHFFFAOYSA-5-(trifluoromethyl)-3-thiophenol

Show more names

5-Trifluoromethylthiophene-3-one5-TRIFLUOROMETHYLTHIOPHENE-3-ONE ISO 9001：2015 REACH

5-TRIFLUOROTHIOPHENE-3-ONE3-Hydroxy-5-trifluoromethylthiophen4-hydroxy-2-trifluoromethylthiophene3-hydroxy-5-trifluoromethyl-thiopheneAKOS005259205Thiophene-3-ol,5-(trifluoroMethyl)-4-hydroxy-2-(trifluoromethyl)-thiopheneSY110861

Database identifiers

CAS: 217959-45-0
PubChem CID: 11084273
EC Number: 675-259-1
Nikkaji: J1.375.049A

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 48.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 125

Physicochemical properties

Boiling point: 74 · 74-78°C/12mm
Density: 1.516 · 1.516±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 8.68 · 8.68±0.10(Predicted)
InChI: InChI=1S/C5H3F3OS/c6-5(7,8)4-1-3(9)2-10-4/h1-2,9H
InChIKey: JFSLKQBFXHGCHW-UHFFFAOYSA-N
SMILES: C1SC(C(F)(F)F)=CC=1O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P