5-Bromothiophene-3-carboxylic acid

HCID 12039978

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Grundinformationen

CAS: 100523-84-0
Standard-SMILES: O=C(O)c1csc(Br)c1
InChIKey: YCNXGPMGMAKDPM-UHFFFAOYSA-N
Summenformel: C5H3BrO2S
Durchschnittliche Molmasse: 207,05 g/mol
Monoisotopische Masse: 205,90371244

Namen und Bezeichner

Bevorzugter Name: 5-Bromothiophene-3-carboxylic acid
IUPAC: 5-bromothiophene-3-carboxylic acid
Englischer Name: 5-bromothiophene-3-carboxylic acid
Summenformel: C5H3BrO2S
Molmasse: 207.05

Namen und Synonyme

5-bromothiophene-3-carboxylic acid100523-84-05-BROMO-3-THIOPHENECARBOXYLIC ACIDDTXSID90476351RefChem:534139DTXCID90427161802-538-93-Thiophenecarboxylic acid, 5-bromo-MFCD086950745-bromo-thiophene-3-carboxylic acid5-bromothiophene-3-carboxylicacidAC-5469

Weitere Namen anzeigen

EA1595-Bromothiophene-3-carboxylicaci5-Bromothiophene-3-carboxylic acid 97+%5-Bromothiophene-3-carboxylic acid≥ 97% (HPLC)5-bromothiophene-3-carboxylic acid ISO 9001：2015 REACH

NCGC00336468-012-BROMOTHIOPHENE-4-CARBOXYLIC ACID5-bromothiophene-3-carboxylic acid, 97%AM20070652FT-0646831SCHEMBL5686005-bromo-thiophene-3-formic acidYCNXGPMGMAKDPM-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 100523-84-0
PubChem CID: 12039978
DTXSID: DTXSID90476351
EC Number: 802-538-9

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

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 140 · 140-144°C
Siedepunkt: 318.9 · 318.9±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: 3.82 · 3.82±0.10(Predicted)
Farbe: Off-white
InChI: InChI=1S/C5H3BrO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
InChIKey: YCNXGPMGMAKDPM-UHFFFAOYSA-N
SMILES: C1SC(Br)=CC=1C(O)=O
CAS Datenbank: 100523 · 100523-84-0

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.