5-Methylthiophen-2-carbonsure

5-Methylthiophene-2-carboxylic acid

HCID 74713

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Grundinformationen

CAS: 1918-79-2
Standard-SMILES: Cc1ccc(C(=O)O)s1
InChIKey: VCNGNQLPFHVODE-UHFFFAOYSA-N
Summenformel: C6H6O2S
Durchschnittliche Molmasse: 142,18 g/mol
Monoisotopische Masse: 142,00885043

Überblick

5-Methyl-2-thiophenecarboxylic acid is a thiophenecarboxylic acid.

Namen und Bezeichner

Bevorzugter Name: 5-Methylthiophene-2-carboxylic acid
IUPAC: 5-methylthiophene-2-carboxylic acid
Lokaler Name: 5-Methylthiophen-2-carbonsure
Englischer Name: 5-Methyl-2-thiophenecarboxylic acid
Summenformel: C6H6O2S
Molmasse: 142.18

Namen und Synonyme

1918-79-25-Methylthiophene-2-carboxylic acid5-METHYL-2-THIOPHENECARBOXYLIC ACID2-Thiophenecarboxylic acid, 5-methyl-2-Carboxy-5-methylthiophene5SX6CX4FJB2-Methyl-5-thiophenecarboxylic acidNSC-89698EINECS 217-640-3DTXSID60172712NSC 89698RefChem:537354

Weitere Namen anzeigen

AKOS B000091TIMTEC-BB SBB004146RARECHEM AL BE 0181Rivaroxaban Impurity 51ethyl-2-thiophenecarboxylic acid5-Methylthiophen-2-carboxylic acid

DTXCID0095203217-640-35-Methyl-2-thenoic AcidMFCD00005439NSC89698UNII-5SX6CX4FJB5-methyl-thiophene-2-carboxylic acidSCHEMBL77302

Datenbank-Bezeichner

CAS: 1918-79-2
PubChem CID: 74713
DTXSID: DTXSID60172712
ChEMBL: CHEMBL4283897
ChEBI: CHEBI:194847
UNII: 5SX6CX4FJB
EC Number: 217-640-3
Nikkaji: J124.111G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 124

Physikochemische Eigenschaften

Schmelzpunkt: 135 · 135-138 °C(lit.)
Siedepunkt: 229.75 °C · 229.75°C (rough estimate)
Dichte: 1.365 · 1.365 (estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
storage temp.: 2 · 2-8°C(protect from light)
Aggregatzustand: Liquid
pka: 3.71 · 3.71±0.10(Predicted)
Farbe: Clear
BRN: 113857 · 113857
InChI: InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey: VCNGNQLPFHVODE-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(C)=CC=1
CAS Datenbank: 1918 · 1918-79-2(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Methyl-2-thiophenecarboxylic acid (keto form)(1918-79-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29309090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Methyl-2-thiophenecarboxylic acid inhibits the atherosclerotic process in rats and occurs as a volatile constituent of foodstuffs[4]. The compound serves as a ligand coordinating to copper atoms via its carboxylate anions and acts as a precursor in reductions with lithium, ammonia, and ammonium chloride to yield carboxylic acid mixtures for subsequent esterification[5][6]. In oil-containing media, 5-methyl-2-thiophenecarboxylic acid is degraded by the mixed bacterial culture SLPB, with significant reduction observed compared to sterile controls[7].