Ethyl 2-thenoate

HCID 76052

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Basic information

CAS: 2810-04-0
Standard SMILES: CCOC(=O)c1cccs1
InChIKey: JZGZKRJVTIRPOK-UHFFFAOYSA-N
Molecular formula: C7H8O2S
Average molar mass: 156.2 g/mol
Monoisotopic mass: 156.0245005

Names & identifiers

Preferred name: Ethyl 2-thenoate
IUPAC: ethyl thiophene-2-carboxylate
English name: Ethyl 2-thiophenecarboxylate
Molecular formula: C7H8O2S
Molecular weight: 156.2

Names & synonyms

Ethyl 2-thiophenecarboxylateEthyl thiophene-2-carboxylate2810-04-0Ethyl 2-thenoateethyl thiophen-2-carboxylateJE4R4NBV2REINECS 220-554-9NSC-394552-Thiophenecarboxylic acid, ethyl esterDTXSID10182381NSC 39455RefChem:594523

Show more names

RARECHEM AL BI 0177Ethyl 2-thiophenecarboxylEthylthiophen-2-carboxylat2-(Ethoxycarbonyl)thiophene3-ethylthiophene-2-carboxylateEthylthiophene-2-carboxylate,98%

DTXCID20104872220-554-9MFCD000054362-Thiophenecarboxylic Acid Ethyl EsterThiophene-2-carboxylic acid ethyl esterCHEMBL595062Ethyl2-thiophenecarboxylateThiophenecarboxylic acid, ethyl ester

Database identifiers

CAS: 2810-04-0
PubChem CID: 76052
DTXSID: DTXSID10182381
ChEMBL: CHEMBL595062
UNII: JE4R4NBV2R
EC Number: 220-554-9
Nikkaji: J151.106H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 125

Experimental & physicochemical properties

SpringerMaterials PropertiesDielectric constant

FragrancesFragrance Ingredient (2-_Thiophenecarboxylic acid, ethyl ester) -> IFRA transparency List

LogP2.33

Physicochemical properties

Boiling point: 218 °C · 218 °C (lit.)
Density: 1.162 g/mL · 1.162 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.526(lit.)
Flash point: 192 °F · 192 °F
storage temp.: 2 · 2-8°C(protect from light)
form: clear liquid
color: Colorless to Light yellow
Sensitive: Air Sensitive
BRN: 112678 · 112678
InChI: 1S/C7H8O2S/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
InChIKey: JZGZKRJVTIRPOK-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cccs1
LogP: 2.33 · 2.330
CAS DataBase Reference: 2810 · 2810-04-0(CAS DataBase Reference)
FDA UNII: 4 R4NBV2R · JE4R4NBV2R
NIST Chemistry Reference: -2 · Thiophene-2-carboxylic acid ethyl ester(2810-04-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501 · P210e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29349990 · 29349990
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H312 (98.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P271, P280, P302+P352, P304+P340, P317, P321, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (98.9%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29349990
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501