2-Bromo-5-hydroxybenzaldehyde

HCID 387179CAS 1761-61-1

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Grundinformationen

Standard-SMILES: O=Cc1cc(O)ccc1Br
InChIKey: SCRQAWQJSSKCFN-UHFFFAOYSA-N
Summenformel: C7H5BrO2
Durchschnittliche Molmasse: 201,02 g/mol
Monoisotopische Masse: 199,9472915

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-5-hydroxybenzaldehyde
IUPAC: 2-bromo-5-hydroxybenzaldehyde
Englischer Name: 2-BROMO-5-HYDROXYBENZALDEHYDE
Summenformel: C7H5BrO2
Molmasse: 201.02

Namen und Synonyme

2-Bromo-5-hydroxybenzaldehyde2973-80-0RefChem:466849608-410-72-Bromo-5-hydroxy-benzaldehyde4-Bromo-3-formylphenolBenzaldehyde, 2-bromo-5-hydroxy-2-Bromo-5-(hydroxy)benzaldehyde2-BROMO-5-HYDROXYBENZADEHYDEMFCD03033065DTXSID70492656-bromo-3-hydroxybenzaldehyde

Weitere Namen anzeigen

AKOS B020430Crisaborole-029ART-CHEM-BB B020430Crisaborole Impurity 32-BROMO-5-HYDROXYBENZALDEHYDECrisaborole Related Compound 22-Bromo-5-(Hydroxyl)Benzaldehyde

NSC6807152-Bromo-5-hydroxy benzaldehydeL9WY9Q2YCZ6-Brom-3-oxy-benzaldehydSCHEMBL2894525-Hydroxy-2-Bromobenzaldehydeorb2940367CHEMBL1982591

Datenbank-Bezeichner

CAS: 1761-61-1、2973-80-0
PubChem CID: 387179
DTXSID: DTXSID7049265
ChEMBL: CHEMBL1982591
UNII: L9WY9Q2YCZ
EC Number: 608-410-7
Nikkaji: J1.293.582J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 127

Physikochemische Eigenschaften

Schmelzpunkt: 130 · 130-135 °C
Siedepunkt: 286.7 · 286.7±20.0 °C(Predicted)
Dichte: 1.737 · 1.737±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Soluble in chloroform, dichloromethane and ethyl acetate.
Aggregatzustand: Solid
pka: 8.67 · 8.67±0.18(Predicted)
Farbe: White to Gray to Brown
InChI: InChI=1S/C7H5BrO2/c8-7-2-1-6(10)3-5(7)4-9/h1-4,10H
InChIKey: SCRQAWQJSSKCFN-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(O)=CC=C1Br
CAS Datenbank: 2973 · 2973-80-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 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 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3077
hs_code: 2909500090
risk_code: 36/37/38-50-22
hazard_code: Xi,N,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-61
hazard_class: 9
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1

Chemie und Industrie

Anwendungen

Verwenden2-Bromo-5-hydroxybenzaldehyde is a useful reactant used in the synthesis of PDE4 inhibitors, BCL-XL and cancel cell growth inhibitors. Also an reactant used in the preparation of many pharmaceutical agents.