5-Brom-2-furancarbonsure

5-Bromo-2-furanecarboxylic acid

HCID 68511CAS 585-70-6

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1ccc(Br)o1
InChIKey: YVTQHZDUDUCGRD-UHFFFAOYSA-N
Summenformel: C5H3BrO3
Durchschnittliche Molmasse: 190,98 g/mol
Monoisotopische Masse: 189,92655606

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-2-furanecarboxylic acid
IUPAC: 5-bromofuran-2-carboxylic acid
Lokaler Name: 5-Brom-2-furancarbonsure
Englischer Name: 5-Bromofuroic acid
Summenformel: C5H3BrO3
Molmasse: 190.98

Namen und Synonyme

585-70-65-Bromo-2-furancarboxylic acid2-Furancarboxylic acid, 5-bromo-5-Bromo-2-furanecarboxylic acidEINECS 209-559-7AI3-23597DTXSID40207218NSC 322215Bromofuroic acid5Bromo2furoic acidRefChem:5332302Furancarboxylic acid, 5bromo

Weitere Namen anzeigen

AKOS BBB/212AKOS AUF06745-BromofuroicaciAKOS BBS-000037435-bromofuran acidTIMTEC-BB SBB003644RARECHEM AL BE 0601

DTXCID40129709209-559-7InChI=1/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,85-bromofuran-2-carboxylic acid5-Bromo-2-furoic acid5-Bromofuroic acid5-Bromo-furan-2-carboxylic acidMFCD00003239

Datenbank-Bezeichner

CAS: 585-70-6
PubChem CID: 68511
DTXSID: DTXSID40207218
EC Number: 209-559-7
Nikkaji: J188.454I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 50,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 125

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionWhite to cream flakes; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 188 · 188-190 °C(lit.)
Siedepunkt: 281.6 · 281.6±25.0 °C(Predicted)
Dichte: 1.7703 · 1.7703 (rough estimate)
Brechungsindex: 1.469 · 1.4690 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.84 · 2.84±0.10(Predicted)
Aggregatzustand: Crystalline Flakes or Powder
Farbe: White to cream or beige
BRN: 118354 · 118354
InChI: 1S/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey: YVTQHZDUDUCGRD-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(Br)o1
CAS Datenbank: 585 · 585-70-6(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Bromofuroic acid(585-70-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (10.9%): 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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryMay cause irritation; [Acros Organics MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (10.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29321900
risk_code: 36
hazard_code: Xi
safety_code: 24/25-39-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden5-Bromofuroic acid serves as a precursor for synthesizing 4-(methoxycarbonyl)phenyl 5-bromofuran-2-carboxylate via Steglich esterification with methylparaben, using DCC and DMAP[6].