4-Methylthiophene-2-carboxylic acid

HCID 2794584CAS 14282-78-1

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1csc(C(=O)O)c1
InChIKey: YCIVJGQMXZZPAB-UHFFFAOYSA-N
Molecular formula: C6H6O2S
Average molar mass: 142.18 g/mol
Monoisotopic mass: 142.00885043

Names & identifiers

Preferred name: 4-Methylthiophene-2-carboxylic acid
IUPAC: 4-methylthiophene-2-carboxylic acid
English name: 4-Methyl-2-thiophenecarboxylic acid
Molecular formula: C6H6O2S
Molecular weight: 142.18

Names & synonyms

4-Methylthiophene-2-carboxylic acid14282-78-1DTXSID90383233RefChem:294705DTXCID60334257627-957-24-methyl-2-thiophenecarboxylic acid4-Methyl-thiophene-2-carboxylic acid2-Thiophenecarboxylic acid, 4-methyl-MFCD00089284SCHEMBL130041168902-34-9

Show more names

Compound Fr13693BUTTPARK 99\15-30ASINEX-REAG BAS 076646712-Carboxy-4-methylthiophene4-methylthiophen-2-carboxlic acid4-methylthiophen-2-carboxylic acid4-Methylthiophene-2-carboxylic acid 97%

CHEMBL42906644-methyl-2-thiopene carboxylic acidBDBM50467733AKOS000303037BP-10448F2191-0136SCHEMBL130040orb3170102

Database identifiers

CAS: 14282-78-1
PubChem CID: 2794584
DTXSID: DTXSID90383233
ChEMBL: CHEMBL4290664
EC Number: 627-957-2
Nikkaji: J1.007.581E

Properties

Computed structural properties

XLogP: 1.8
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: 122 · 122-126 °C(lit.)
Boiling point: 158 °C · 158 °C(Press: 16 Torr)
Density: 1.319 · 1.319±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: solid
pka: 3.76 · 3.76±0.10(Predicted)
Appearance: Light yellow to yellow Solid
InChI: 1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)
InChIKey: YCIVJGQMXZZPAB-UHFFFAOYSA-N
SMILES: Cc1csc(c1)C(O)=O
CAS DataBase Reference: 14282 · 14282-78-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H319
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36-43
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (97.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.