5-(Methoxycarbonyl)thiophene-2-carboxylic acid

HCID 818352

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 50340-79-9
Standard SMILES: COC(=O)c1ccc(C(=O)O)s1
InChIKey: HYHZGBOWRWIEGW-UHFFFAOYSA-N
Molecular formula: C7H6O4S
Average molar mass: 186.19 g/mol
Monoisotopic mass: 185.99867967

Names & identifiers

Preferred name: 5-(Methoxycarbonyl)thiophene-2-carboxylic acid
IUPAC: 5-methoxycarbonylthiophene-2-carboxylic acid
English name: 5-(Methoxycarbonyl)thiophene-2-carboxylic acid
Molecular formula: C7H6O4S
Molecular weight: 186.19

Names & synonyms

5-(methoxycarbonyl)thiophene-2-carboxylic acid50340-79-9DTXSID20355948RefChem:101809DTXCID60307007675-248-1Thiophene-2,5-dicarboxylic acid monomethyl ester5-methoxycarbonylthiophene-2-carboxylic acid5-(methoxycarbonyl)-2-thiophenecarboxylic acidMFCD0120316138321-95-85-methoxycarbonyl-2-thiophenecarboxylic acid

Show more names

2-Methyl 2,5-thiophenedicarboxylate2,5-Thiophenedicarboxylicacid,monomethylester2,5-Thiophenedicarboxylic acid, 2-methyl ester

HMS1671L22STK379736SY021571SR-01000519266AKOS0006SCHEMBL1303016SBB090394AKOS000641385

Database identifiers

CAS: 50340-79-9
PubChem CID: 818352
DTXSID: DTXSID20355948
EC Number: 675-248-1

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 91.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 204

Physicochemical properties

Melting point: 187 · 187-190℃
Boiling point: 365.2 · 365.2±27.0 °C(Predicted)
Density: 1.439 · 1.439±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 3.04 · 3.04±0.10(Predicted)
Appearance: White to yellow Solid
Symbol(GHS): 7 · GHS07,GHS08,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H320-H370-H373-H341-H350-H410
Precautionary statements: 501 · P501-P273-P260-P270-P202-P201-P264-P280-P391-P337+P313-P305+P351+P338-P308+P311-P301+P312+P330-P405
Risk Statements: 20 · 20/21/22
Safety Statements: 3 · 3/9-24/25-36/37
HazardClass: IRRITANT
HS Code: 29349990 · 29349990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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 (66.7%)

Safety data

hs_code: 29349990
risk_code: 20/21/22
Signal word: Danger
Symbol(GHS): GHS07,GHS08,GHS09
safety_code: 3/9-24/25-36/37
hazard_class: IRRITANT
Hazard statements: H302-H320-H370-H373-H341-H350-H410
Precautionary statements: P501-P273-P260-P270-P202-P201-P264-P280-P391-P337+P313-P305+P351+P338-P308+P311-P301+P312+P330-P405