CAS 13781-67-4 Thiophene-3-ethanol (HCID 83731)

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Basic information

CAS: 13781-67-4
Standard SMILES: OCCc1ccsc1
InChIKey: YYPNNBPPDFTQFX-UHFFFAOYSA-N
Molecular formula: C6H8OS
Average molar mass: 128.19 g/mol
Monoisotopic mass: 128.02958605

Names & identifiers

Preferred name: Thiophene-3-ethanol
IUPAC: 2-thiophen-3-ylethanol
English name: Thiophene-3-ethanol
Molecular formula: C6H8OS
Molecular weight: 128.19

Names & synonyms

3-Thiopheneethanol13781-67-42-(3-Thienyl)ethanolThiophene-3-ethanolEINECS 237-434-7DTXSID40160319RefChem:897903DTXCID0082810237-434-7InChI=1/C6H8OS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2-(Thiophen-3-yl)ethanol3-(2-Hydroxyethyl)thiophene

Show more names

2-(3-ThienyLThiophen-3-ylethanol3-Thiopheneethanol 99%Clopidogrel Impurity 513-THIOPHENEETHANOL 98+%

2-(thiophen-3-yl)ethan-1-ol2-thiophen-3-ylethanolMFCD000097662-(3-Thienyl)-1-ethanol3-thiophene-ethanol2-(3-thienyl) ethanol2-(3-thienyl)-ethanol3-Thiopheneethanol, 99%

Database identifiers

CAS: 13781-67-4
PubChem CID: 83731
DTXSID: DTXSID40160319
UNII: QT9D7W9SX6
EC Number: 237-434-7
Nikkaji: J266.769J

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 48.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 65

Physicochemical properties

Boiling point: 110 · 110-111 °C14 mm Hg(lit.)
Density: 1.144 g/mL · 1.144 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.552(lit.)
Flash point: 199 °F · 199 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 14.92 · 14.92±0.10(Predicted)
form: Liquid
color: Clear colorless to yellow-brown
Specific Gravity: 1.144 · 1.144
Water Solubility: Sparingly soluble in water(0.059 g/L at 25°C).
BRN: 107080 · 107080
InChI: 1S/C6H8OS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2
InChIKey: YYPNNBPPDFTQFX-UHFFFAOYSA-N
SMILES: OCCc1ccsc1
LogP: 1.07 · 1.07
CAS DataBase Reference: 13781 · 13781-67-4(CAS DataBase Reference)

Safety & regulation

Safety data

F: 10
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 29349990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227
REACH Registrations: Active
Precautionary statements: P210e-P280a-P370+P378a-P403+P235-P501a

Chemistry & industry

Applications · 2 items

Uses3-Thiopheneethanol is used as a reagent in the synthesis of pH-responsive near-IR emitting conjugated polymer nanoparticles for cellular imaging and controlled-drug delivery. 3-Thiopheneethanol is also used as a reagent in the preparation of potent respiratory syncytial virus RNA polymerase inhibitors.

Uses3-Thiopheneethanol [3-(2-hydroxyethyl)thiophene] was used in the synthesis of various ether and ester derivatives such as 3-(2-(benzyloxy)ethyl)thiophene, 3-[2-((triphenylmethyl)oxy)ethyl]thiophene, 3-[2-((trimethylsilyl)oxy)ethyl]thiophene, 3-[2-((dimethyl-tert-butylsilyl)oxy)ethyl]thiophene, 3-(2-acetoxyethyl)thiophene and 3-(2-(benzoyloxy)ethyl)thiophene.