Ethyl 2-thiopheneglyoxylate

HCID 77693CAS 4075-58-5

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Basic information

Standard SMILES: CCOC(=O)C(=O)c1cccs1
InChIKey: GHOVLEQTRNXASK-UHFFFAOYSA-N
Molecular formula: C8H8O3S
Average molar mass: 184.21 g/mol
Monoisotopic mass: 184.01941512

Names & identifiers

Preferred name: Ethyl 2-thiopheneglyoxylate
IUPAC: ethyl 2-oxo-2-thiophen-2-ylacetate
English name: ETHYL THIOPHENE-2-GLYOXYLATE
Molecular formula: C8H8O3S
Molecular weight: 184.21

Names & synonyms

Ethyl thiophene-2-glyoxylate4075-58-5Ethyl alpha-oxothiophen-2-acetateethyl 2-thienylglyoxylateNGM45CHM2FETHYL 2-THIOPHENEGLYOXYLATEEINECS 223-793-7DTXSID30193732ETHYL .ALPHA.-OXO-2-THIOPHENEACETATERefChem:594526DTXCID70116223ETHYL ALPHA-OXO-2-THIOPHENEACETATE

Show more names

Aclidinium Impurity 8ETHYL 2-THENOYLFORMATEEthyl-oxo-2-thiopheneacetateEthyl 2-oxo-2-(thiophen-2-yl)Aclidinium bromide Impurity 8ethyl α-oxothiophen-2-acetateethyl α-oxothiophen-2-acetate

223-793-7ethyl 2-oxo-2-(thiophen-2-yl)acetateethyl 2-oxo-2-(2-thienyl)acetateethyl 2-oxo-2-thiophen-2-ylacetateMFCD00015538OXO-THIOPHEN-2-YL-ACETIC ACID ETHYL ESTERethyl thienylglyoxylateOxothiophen-2-ylacetic acid ethyl ester

Database identifiers

CAS: 4075-58-5
PubChem CID: 77693
DTXSID: DTXSID30193732
UNII: NGM45CHM2F
EC Number: 223-793-7
Nikkaji: J150.077E

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 71.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 191

Experimental & physicochemical properties

LogP1.77

Physicochemical properties

Boiling point: 102 · 102-110 °C (0.8 mmHg)
Density: 1.25 · 1.25
refractive index: 1.543 · 1.543-1.549
Flash point: 110 °C · >110°C
storage temp.: 2 · 2-8°C(protect from light)
solubility: Difficult to mix.
form: Oil
color: Light Brown to Brown
BRN: 5651 · 5651
CAS DataBase Reference: 4075 · 4075-58-5(CAS DataBase Reference)
FDA UNII: 45 CHM2F · NGM45CHM2F
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26-36
Hazard Note: Irritant

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

risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesEthyl thiophene-2-glyoxylate is used for drug discovery using chemic informatics-based design and it is used as a catalyst, synthesis of raw material.