3-Hydroxy-thiophene-2-carboxylic acid methyl ester

HCID 581127CAS 5118-06-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)c1sccc1O
InChIKey: SEMVRXMFCHXUMD-UHFFFAOYSA-N
Summenformel: C6H6O3S
Durchschnittliche Molmasse: 158,18 g/mol
Monoisotopische Masse: 158,00376505

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxy-thiophene-2-carboxylic acid methyl ester
IUPAC: methyl 3-hydroxythiophene-2-carboxylate
Englischer Name: Methyl 3-hydroxythiophene-2-carboxylate
Summenformel: C6H6O3S
Molmasse: 158.18

Namen und Synonyme

3-hydroxy-thiophene-2-carboxylic acid methyl esterRefChem:502507692-439-5Methyl 3-hydroxythiophene-2-carboxylate5118-06-9Methyl 3-hydroxy-2-thiophenecarboxylateMFCD000556423-hydroxy-2-thiophenecarboxylic acid methyl ester3-Hydroxy-2-(methoxycarbonyl)thiophene; 3-Hydroxy-2-thiophenecarboxylic acid methyl ester3-Hydroxythiophene-2-carboxylic acid methyl esterMethyl3-hydroxythiophene-2-carboxylate3-Hydroxy-2-(methoxycarbonyl)thiophene

Weitere Namen anzeigen

Merhyl 3-hydroxy thiophene 2-carboxylateCompound Fr141193-hydro-2-thiophencaMETHYL-3-HYDROXYTHIOPHENE CARBOXYLATEMethyl-3-hydroxythiophen-2-carboxylatMethyl 3-hydroxythiophene-3-carboxylateMethyl 3-hydroxythiophene-2-carboxylate ,97%

methyl 3-hydroxy-thiophene-2-carboxylateMaybridge3_005989SCHEMBL3759572-Thiophenecarboxylic acid, 3-hydroxy-, methyl esterorb3170172DTXSID70342368HMS1448A05Fr14119

Datenbank-Bezeichner

CAS: 5118-06-9
PubChem CID: 581127
DTXSID: DTXSID70342368
EC Number: 692-439-5
Nikkaji: J112.917A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 74,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 137

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-43 °C(lit.)
Siedepunkt: 107 · 107-109°C 13mm
Dichte: 1.372 · 1.372±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 9.47 · 9.47±0.10(Predicted)
Farbe: White to Orange to Green
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C6H6O3S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H,1H3
InChIKey: SEMVRXMFCHXUMD-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)SC=CC=1O
CAS Datenbank: 5118 · 5118-06-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.