5-Bromothiophene-2-carboxylic acid

HCID 349115CAS 7311-63-9

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(Br)s1
InChIKey: COWZPSUDTMGBAT-UHFFFAOYSA-N
Summenformel: C5H3BrO2S
Durchschnittliche Molmasse: 207,05 g/mol
Monoisotopische Masse: 205,90371244

Namen und Bezeichner

Bevorzugter Name: 5-Bromothiophene-2-carboxylic acid
IUPAC: 5-bromothiophene-2-carboxylic acid
Englischer Name: 5-Bromo-2-thiophenecarboxylic acid
Summenformel: C5H3BrO2S
Molmasse: 207.05

Namen und Synonyme

5-Bromothiophene-2-carboxylic acid7311-63-95-Bromo-2-thiophenecarboxylic acidDTXSID90325113RefChem:534135DTXCID70276230615-911-42-bromo-5-carboxythiophene2-Thiophenecarboxylic acid, 5-bromo-MFCD000797255-Bromothiophene-2-carboxylicacid2-Bromothiophene-5-carboxylic acid

Weitere Namen anzeigen

EA387NSC 408675AKOS 92445BUTTPARK 97\04-65RARECHEM AL BO 1503OTAVA-BB BB71109526115-bromo-2-thenoic acid

5-Bromo-thiophene-2-carboxylic acidNSC4086755-bromothiophene carboxylic acidCHEMBL42917555-bromo-thiophen-2-carboxylic acid5-bromo-2-thiophene-carboxylic acidBBL016317BDBM50467717

Datenbank-Bezeichner

CAS: 7311-63-9
PubChem CID: 349115
DTXSID: DTXSID90325113
ChEMBL: CHEMBL4291755
EC Number: 615-911-4
Nikkaji: J101.732B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
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: 140 °C · 140 °C
Siedepunkt: 318.9 · 318.9±27.0 °C(Predicted)
Dichte: 1.923 · 1.923±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.32 · 3.32±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to cream
BRN: 118364 · 118364
InChI: InChI=1S/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey: COWZPSUDTMGBAT-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(Br)=CC=1
CAS Datenbank: 7311 · 7311-63-9(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 47 reports by companies from 7 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: 29339900
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-22-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5-Bromo-2-thiophenecarboxylic acid may be used in the preparation of:5-bromo-2-thiophenecarboxylic acid butyl estersulphonyl-tetrafluorophenyl (STP) estersnew porphyrin sensitizers based on donor-Π-acceptor (D-Π-A) approach