3-Bromothiophene-2-carboxylic acid

HCID 2739688CAS 7311-64-0

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Grundinformationen

Standard-SMILES: O=C(O)c1sccc1Br
InChIKey: VQQLWBUTTMNMFT-UHFFFAOYSA-N
Summenformel: C5H3BrO2S
Durchschnittliche Molmasse: 207,05 g/mol
Monoisotopische Masse: 205,90371244

Namen und Bezeichner

Bevorzugter Name: 3-Bromothiophene-2-carboxylic acid
IUPAC: 3-bromothiophene-2-carboxylic acid
Englischer Name: 3-Bromothiophene-2-carboxylic acid
Summenformel: C5H3BrO2S
Molmasse: 207.05

Namen und Synonyme

3-Bromothiophene-2-carboxylic acid7311-64-0DTXSID30372328RefChem:277820DTXCID80323360629-183-03-bromo-2-thiophenecarboxylic acidMFCD00052291bromothiophenecarboxylicbromo-thiophene-2-carboxylic acid3-bromothiphene-2-carboxylic acidSTL426212

Weitere Namen anzeigen

3-Bromothiophene-2-carboxylic acid ,98%THCOOH-BrBUTTPARK 97\04-30RARECHEM AL BO 23853-Bromothiophene-2-c3-Bromothiophene-2-carboxyL3-BroMothiophene-2-carboxylic acid32-Thiophenecarboxylicacid, 3-bromo-

FS-1606PB25929SY017647EN300-42764AF-960/00468043Z4315510123-BROMO-2-THENOIC ACID3-Bromothiophene-2-carboxylicacid

Datenbank-Bezeichner

CAS: 7311-64-0
PubChem CID: 2739688
DTXSID: DTXSID30372328
EC Number: 629-183-0
Nikkaji: J1.423.658I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
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: 197 · 197-201 °C(lit.)
Siedepunkt: 318 · 318.0±27.0 °C(Predicted)
Dichte: 1.923 · 1.923±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.09 · 3.09±0.10(Predicted)
Farbe: White to Almost white
BRN: 121585 · 121585
InChI: 1S/C5H3BrO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
InChIKey: VQQLWBUTTMNMFT-UHFFFAOYSA-N
SMILES: OC(=O)c1sccc1Br
CAS Datenbank: 7311 · 7311-64-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 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 (13%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 43-36/37/38
hazard_code: Xi
safety_code: 36/37-37/39-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Skin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Bromothiophene-2-carboxylic acid serves as a reactant in continuous flow synthesis with boronic acids to produce 3-phenylthiophene-2-carboxylic acid, and acts as a precursor for generating dianions via metal-halogen exchange with tert-butyllithium for the preparation of chalcogenorhodamines[5][6].