3-Ethoxythiophene-2-carboxylic acid

HCID 2777652

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Basic information

CAS: 139926-23-1
Standard SMILES: CCOc1ccsc1C(=O)O
InChIKey: FTKDCOINUAYGTC-UHFFFAOYSA-N
Molecular formula: C7H8O3S
Average molar mass: 172.2 g/mol
Monoisotopic mass: 172.01941512

Names & identifiers

Preferred name: 3-Ethoxythiophene-2-carboxylic acid
IUPAC: 3-ethoxythiophene-2-carboxylic acid
English name: 3-Ethoxythiophene-2-carboxylic acid
Molecular formula: C7H8O3S
Molecular weight: 172.2

Names & synonyms

3-ethoxythiophene-2-carboxylic acid139926-23-1DTXSID90380606RefChem:279061DTXCID303316322-Thiophenecarboxylic acid, 3-ethoxy-MFCD002052053-ethoxy-2-thiophenecarboxylic acidMaybridge1_0037983-Ethoxythiophene-2-carboxylicacidMLS000849966SCHEMBL1840806

Show more names

3-ethoxyThien-2-carboxylic acid3-Ethoxy-2-Thiophenecarboxylicacid

CHEMBL1706414HMS552E14FTKDCOINUAYGTC-UHFFFAOYSA-NHMS2779P24PFA92623SBB088654AKOS009157932SMR000455984

Database identifiers

CAS: 139926-23-1
PubChem CID: 2777652
DTXSID: DTXSID90380606
ChEMBL: CHEMBL1706414
EC Number: 681-136-3
Nikkaji: J446.168A

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 74.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 121 · 121-123°C
Boiling point: 305.3 · 305.3±22.0 °C(Predicted)
Density: 1.305 · 1.305±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.68 · 3.68±0.10(Predicted)
form: solid
color: Pale brown
InChI: 1S/C7H8O3S/c1-2-10-5-3-4-11-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKey: FTKDCOINUAYGTC-UHFFFAOYSA-N
SMILES: CCOc1ccsc1C(O)=O
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
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 · 36/37/38-36
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (80%): 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)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.