5-Bromthiophen-2-carbaldehyd

5-Bromothiophene-2-carbaldehyde

HCID 78428CAS 4701-17-1

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Grundinformationen

Standard-SMILES: O=Cc1ccc(Br)s1
InChIKey: GFBVUFQNHLUCPX-UHFFFAOYSA-N
Summenformel: C5H3BrOS
Durchschnittliche Molmasse: 191,05 g/mol
Monoisotopische Masse: 189,90879782

Namen und Bezeichner

Bevorzugter Name: 5-Bromothiophene-2-carbaldehyde
IUPAC: 5-bromothiophene-2-carbaldehyde
Lokaler Name: 5-Bromthiophen-2-carbaldehyd
Englischer Name: 5-Bromothiophene-2-carbaldehyde
Summenformel: C5H3BrOS
Molmasse: 191.05

Namen und Synonyme

5-Bromothiophene-2-carbaldehyde5-Bromo-2-thiophenecarboxaldehyde5-Bromothiophene-2-carboxaldehyde2-Thiophenecarboxaldehyde, 5-bromo-EINECS 225-176-8DTXSID40197004RefChem:102215DTXCID10119495225-176-8GFBVUFQNHLUCPX-UHFFFAOYSA-N4701-17-15-bromo-thiophene-2-carbaldehyde

Weitere Namen anzeigen

5-BROMOTHIOPHENE-2-ALDEHYDE5-bromo-2-thiophencarboxaldehydeEA356AKOS BBS-00003268TIMTEC-BB SBB0002945-bromothenaldehyde5-Bromothiophene-2-c

2-BROMO-5-FORMYLTHIOPHENE5-Bromo-2-thiophenecarbaldehyde5-Bromo-2-formylthiopheneMFCD000054322-Bromo-5-thiophenecarboxaldehyde5-bromothien-2-aldehydeSCHEMBL509755-bromothiophenecarboxaldehyde

Datenbank-Bezeichner

CAS: 4701-17-1
PubChem CID: 78428
DTXSID: DTXSID40197004
EC Number: 225-176-8
Nikkaji: J148.043J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 45,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 96,4

Physikochemische Eigenschaften

Schmelzpunkt: 55 °C · 55°C
Siedepunkt: 105 · 105-107 °C11 mm Hg(lit.)
Dichte: 1.607 g/mL · 1.607 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.637(lit.)
Flammpunkt: 210 °F · 210 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in chloroform and methanol.
Aggregatzustand: Liquid After Melting
Farbe: Clear yellow to brown
BRN: 108404 · 108404
InChI: 1S/C5H3BrOS/c6-5-2-1-4(3-7)8-5/h1-3H
InChIKey: GFBVUFQNHLUCPX-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(Br)s1
LogP: 2.566 · 2.566 (est)
CAS Datenbank: 4701 · 4701-17-1(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Bromo-2-thiophenecarboxaldehyde(4701-17-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (10%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 10 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Sicherheitsdaten

wgk: 3
tsca: N
hs_code: 29349990
risk_code: 36/37/38-20/21/22
hazard_code: Xn,Xi
hazard_note: Irritant/Air Sensitive
safety_code: 36/37/39-26-22-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden5-Bromo-2-thiophenecarboxaldehyde was used to prepare 5-[18F]fluoro-2-2-thiophene carboxaldehyde. Also is used in biological studies as anti-inflammatory and anti-tumor activity of the marine mangrove Rhizophora apiculata.