3-Chlorothiophene-2-carboxylic acid

HCID 701269CAS 59337-89-2

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Grundinformationen

Standard-SMILES: O=C(O)c1sccc1Cl
InChIKey: BXEAAHIHFFIMIE-UHFFFAOYSA-N
Summenformel: C5H3ClO2S
Durchschnittliche Molmasse: 162,59 g/mol
Monoisotopische Masse: 161,95422802

Namen und Bezeichner

Bevorzugter Name: 3-Chlorothiophene-2-carboxylic acid
IUPAC: 3-chlorothiophene-2-carboxylic acid
Englischer Name: 3-Chlorothiophene-2-carboxylic acid
Summenformel: C5H3ClO2S
Molmasse: 162.59

Namen und Synonyme

3-Chlorothiophene-2-carboxylic acid59337-89-2DTXSID00351483RefChem:500547DTXCID30302549626-696-1MFCD000438883-Chlorothiophene-2-carboxylicacid3-chloro-2-thiophenecarboxylic acidchlorothiophenecarboxylicMaybridge1_0040063-chloro-thiophene-2-carboxylic acid

Weitere Namen anzeigen

EA160AKOS 93295BUTTPARK 29\06-43RARECHEM AL BE 1228TIMTEC-BB SBB0039363-Chlorothiophene-2-cRivaroxaban Impurity RC-282-Thiophenecarboxylicacid, 3-chloro-3-Chlorothiophene-2-carboxylicacid98%

3-chlorothiophenecarboxylic acidHMS552O02CS-00438621J-932SR-01000640990-1Z12031618362-Thiophenecarboxylic acid, chloro-FT-0615361

Datenbank-Bezeichner

CAS: 59337-89-2
PubChem CID: 701269
DTXSID: DTXSID00351483
UNII: NHJ3TF7HG2
EC Number: 626-696-1
Nikkaji: J3.762.076I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 128

Physikochemische Eigenschaften

Schmelzpunkt: 186 · 186-190 °C (lit.)
Siedepunkt: 291.7 · 291.7±20.0 °C(Predicted)
Dichte: 1.466 · 1.466 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Sparingly), Methanol (Slightly)
pka: 3.09 · 3.09±0.10(Predicted)
Aggregatzustand: solid
Farbe: White to Off-White
BRN: 121052 · 121052
InChI: InChI=1S/C5H3ClO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
InChIKey: BXEAAHIHFFIMIE-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC=CC=1Cl
CAS Datenbank: 59337 · 59337-89-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Chlorothiophene-2-carboxylic acid may be used in the synthesis of 3-chloro-N-[(4-chlorophenyl)(methyl)carbamothioyl]thiophene-2-carboxamide.