CAS 1918-78-1 2-Methylthiophene-3-carboxylic acid (HCID 4625409)

Substructure search Find similar structures

Basic information

CAS: 1918-78-1
Standard SMILES: Cc1sccc1C(=O)O
InChIKey: YJZOPBSZDIBXBG-UHFFFAOYSA-N
Molecular formula: C6H6O2S
Average molar mass: 142.18 g/mol
Monoisotopic mass: 142.00885043

Names & identifiers

Preferred name: 2-Methylthiophene-3-carboxylic acid
IUPAC: 2-methylthiophene-3-carboxylic acid
English name: 2-Methyl-thiophene-3-carboxylic acid
Molecular formula: C6H6O2S
Molecular weight: 142.18

Names & synonyms

2-methylthiophene-3-carboxylic acid1918-78-1DTXSID00405016RefChem:264021DTXCID50355870696-540-52-methyl-thiophene-3-carboxylic acid3-Thiophenecarboxylic acid, 2-methyl-MFCD018598912-methyl-3-thiophenecarboxylic acidSCHEMBL4534972-methyl-3-thiophene carboxylic acid

Show more names

3-Carboxy-2-methylthiophene2-methylthiophene-3-carboxylicaci3-Thiophenecarboxylicacid, 2-Methyl-3-Carboxy-2-methylthiophene, 2-Methyl-3-thenoic acid

ammoniumthiocarbamate2-methylthiopA4230AM20090122FT-0646979AI-942/25034218SCHEMBL47848422-methyl-3-thienylcarboxylic acid

Database identifiers

CAS: 1918-78-1
PubChem CID: 4625409
DTXSID: DTXSID00405016
EC Number: 696-540-5
Nikkaji: J2.942.275C

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 124

Physicochemical properties

Melting point: 106 · 106-111 °C
Boiling point: 271.5 · 271.5±20.0 °C(Predicted)
Density: 1.319 · 1.319±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: solid
pka: 4.44 · 4.44±0.20(Predicted)
color: Brown
InChI: InChI=1S/C6H6O2S/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)
InChIKey: YJZOPBSZDIBXBG-UHFFFAOYSA-N
SMILES: C1(C)SC=CC=1C(O)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.