4-Bromo-3-thenoic acid

HCID 85546CAS 16694-17-0

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Grundinformationen

Standard-SMILES: O=C(O)c1cscc1Br
InChIKey: APBIZVFQQBCAAT-UHFFFAOYSA-N
Summenformel: C5H3BrO2S
Durchschnittliche Molmasse: 207,05 g/mol
Monoisotopische Masse: 205,90371244

Namen und Bezeichner

Bevorzugter Name: 4-Bromo-3-thenoic acid
IUPAC: 4-bromothiophene-3-carboxylic acid
Englischer Name: 4-Bromothiophene-3-carboxylic acid
Summenformel: C5H3BrO2S
Molmasse: 207.05

Namen und Synonyme

4-Bromo-3-thenoic acid3-Thiophenecarboxylic acid, 4-bromo-4-Bromo-3-thiophenecarboxylic acidFX6W43FRG74-bromothiophen-3-carboxylic acidEINECS 240-739-8DTXSID50168205RefChem:98136DTXCID3090696240-739-84-bromothiophene-3-carboxylic acid16694-17-0

Weitere Namen anzeigen

4-Bromo-3-carboxythiophene4-Bromothiophenecarboxylicacid4-Bromo-3-thiophenecarboxylicacid3-Bromo-4-thiophenecarboxylic acid4-Bromothiophene-3-carvoxylic acid4-Bromo-3-thiophenecarboxylic acid 97%

MFCD012330204-Bromo-thiophene-3-carboxylic acid4-bromothiophene-3-carboxylicacidUNII-FX6W43FRG7SCHEMBL2778839CS-D01184-bromo-3-thiophene-carboxylic acid4-bromo-thiophene 3-carboxylic acid

Datenbank-Bezeichner

CAS: 16694-17-0
PubChem CID: 85546
DTXSID: DTXSID50168205
UNII: FX6W43FRG7
EC Number: 240-739-8
Nikkaji: J236.821H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
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: 157 · 157-159℃
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
Aggregatzustand: solid
pka: 3.63 · 3.63±0.20(Predicted)
Farbe: Off-white/faint brown
InChI: InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)
InChIKey: APBIZVFQQBCAAT-UHFFFAOYSA-N
SMILES: C1SC=C(Br)C=1C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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.