2-Bromcinnamaldehyd

alpha-Bromocinnamaldehyde

HCID 21585CAS 5443-49-2

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Grundinformationen

Standard-SMILES: O=CC(Br)=Cc1ccccc1
InChIKey: WQRWNOKNRHCLHV-UHFFFAOYSA-N
Summenformel: C9H7BrO
Durchschnittliche Molmasse: 211,05 g/mol
Monoisotopische Masse: 209,96803

Namen und Bezeichner

Bevorzugter Name: alpha-Bromocinnamaldehyde
IUPAC: 2-bromo-3-phenylprop-2-enal
Lokaler Name: 2-Bromcinnamaldehyd
Englischer Name: α-Bromocinnamaldehyde
Summenformel: C9H7BrO
Molmasse: 211.06

Namen und Synonyme

DTXSID301021256Bromocinnamalalpha-Bromocinnamic aldehydeRefChem:555414DTXCID601506310226-637-62-Bromocinnamaldehyde5443-49-2alpha-Bromocinnamaldehyde2-bromo-3-phenylprop-2-enalMFCD0000696599686-39-2

Weitere Namen anzeigen

2-bromo-3-phenyl-2-propenal(Z)-2-Bromo-3-phenylacrylaldehydeb36b37B 37Alphabrocineα-BromocinnamaLAKOS BBS-00003210α-Bromociamaldehyde

a-Bromocinnamaldehydebromocinnamaldehyde2-bromo-3-phenyl-propenalSCHEMBL567063SCHEMBL58042092-bromo-3-phenyl-prop-2-enalSY048553DB-020609

Datenbank-Bezeichner

CAS: 5443-49-2
PubChem CID: 21585
DTXSID: DTXSID301021256
EC Number: 226-637-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 157

Experimentelle und physikochemische Eigenschaften

Physical DescriptionTan crystalline powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 66 · 66-68 °C(lit.)
Siedepunkt: 304.4 · 304.4±30.0 °C(Predicted)
Dichte: 1.427 · 1.4270 (rough estimate)
Brechungsindex: 1.572 · 1.5720 (estimate)
storage temp.: 2 · 2-8°C
Aggregatzustand: Crystalline Powder
Farbe: Light yellow to ochre
Kosmetik-Inhaltsstoffe Funktionen: FRAGRANCE
InChI: InChI=1S/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H
InChIKey: WQRWNOKNRHCLHV-UHFFFAOYSA-N
SMILES: C(=O)C(Br)=CC1=CC=CC=C1
LogP: 2.491 · 2.491 (est)
CAS Datenbank: 5443 · 5443-49-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Propenal, 2-bromo-3-phenyl-(5443-49-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazards SummaryCauses somnolence in oral, intraperitoneal, and subcutaneous lethal-dose studies of rats; [RTECS] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)