3-Methyl-2-thenoic acid

HCID 90269CAS 23806-24-8

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Basic information

Standard SMILES: Cc1ccsc1C(=O)O
InChIKey: IFLKEBSJTZGCJG-UHFFFAOYSA-N
Molecular formula: C6H6O2S
Average molar mass: 142.18 g/mol
Monoisotopic mass: 142.0088506

Names & identifiers

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

Names & synonyms

23806-24-83-Methyl-2-thiophenecarboxylic acid3-Methyl-2-thenoic acid2-Thiophenecarboxylic acid, 3-methyl-EINECS 245-894-5DTXSID20178518RefChem:503725DTXCID80101009245-894-53-Methylthiophene-2-carboxylic acid3-methyl-2-thiophene carboxylic acidMFCD00005438

Show more names

RARECHEM AL BO 05173-Methylthiophene-2-carboxylic3-METHYL-2-THIOPHENECARBOXLIC ACID-Methylthiophene-2-carboxylic acid3-Methyl-2-thiophenecarboxylicAcid>

2-Carboxy-3-methylthiopheneAC303413-methyl-thiophene-2-carboxylic acid3-methyl-2-thiophenecarboxylic3-Methyl-2-thiophenecarboxylicacid60P3-methyl-2-thienoic acidBIDD:GT0066

Database identifiers

CAS: 23806-24-8
PubChem CID: 90269
DTXSID: DTXSID20178518
ChEMBL: CHEMBL4285249
EC Number: 245-894-5
Nikkaji: J150.052J

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: 147 · 147-149 °C(lit.)
Boiling point: 229.75 °C · 229.75°C (rough estimate)
Density: 1.365 · 1.365 (estimate)
refractive index: 1.53 · 1.5300 (estimate)
storage temp.: 2 · 2-8°C(protect from light)
form: solid
pka: 3.68 · 3.68±0.10(Predicted)
color: White to Light yellow to Light orange
BRN: 116184 · 116184
InChI: InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey: IFLKEBSJTZGCJG-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC=CC=1C
CAS DataBase Reference: 23806 · 23806-24-8(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-Methyl-2-thiophenecarboxylic acid(23806-24-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
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
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids