5-Bromo-2-hydroxy-3-methoxybenzaldehyde

HCID 262238CAS 5034-74-2

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Grundinformationen

Standard-SMILES: COc1cc(Br)cc(C=O)c1O
InChIKey: MMFKBTPDEVLIOR-UHFFFAOYSA-N
Summenformel: C8H7BrO3
Durchschnittliche Molmasse: 231,04 g/mol
Monoisotopische Masse: 229,95785618

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-2-hydroxy-3-methoxybenzaldehyde
IUPAC: 5-bromo-2-hydroxy-3-methoxybenzaldehyde
Englischer Name: 5-Bromo-2-hydroxy-3-methoxybenzaldehyde
Summenformel: C8H7BrO3
Molmasse: 231.04

Namen und Synonyme

5-Bromo-2-hydroxy-3-methoxybenzaldehyde5034-74-2DTXSID10294271RefChem:102129DTXCID60245410628-660-05-Bromo-3-methoxysalicylaldehydeMFCD00016593Benzaldehyde, 5-bromo-2-hydroxy-3-methoxy-5-Bromo-2-hydroxy-3-methoxy-benzaldehydeBBL023438CS-W010368

Weitere Namen anzeigen

BUTTPARK 153\33-745-BROMO-O-VANILLINVanillin Impurity 17OTAVA-BB BB70188020053-Methoxy-5-bromosalicylaldehyde5-Bromo-2-hydroxy-3-methoxybenzaldehyde,98%

5-Bromo-2-hydroxy-3-methoxybenzaldehyde, 97%5-bromo-2-hydroxy-3-methoxybenzenecarbaldehydeAE-848/305390415-Bromo-2-VanillinNSC95683NCIOpen2_006032SCHEMBL294053CHEMBL3660317

Datenbank-Bezeichner

CAS: 5034-74-2
PubChem CID: 262238
DTXSID: DTXSID10294271
ChEMBL: CHEMBL3660317
EC Number: 628-660-0
Nikkaji: J265.535G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 162

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 125 · 125-127 °C (lit.)
Siedepunkt: 277.2 · 277.2±35.0 °C(Predicted)
Dichte: 1.6494 · 1.6494 (rough estimate)
Brechungsindex: 1.473 · 1.4730 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 7.62 · 7.62±0.23(Predicted)
BRN: 2328601 · 2328601
InChI: 1S/C8H7BrO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3
InChIKey: MMFKBTPDEVLIOR-UHFFFAOYSA-N
SMILES: COc1cc(Br)cc(C=O)c1O
CAS Datenbank: 5034 · 5034-74-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.

Warning

H315 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzaldehyde, 5-bromo-2-hydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29130000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Bromo-2-hydroxy-3-methoxybenzaldehyde may be employed for the following syntheses:ailanthoidol, via Stille coupling6-bromo-8-methoxy-3-(methoxycarbonyl)-2H-chromen-2-onebenzimidazole-based ligand, 2-(1H-benzoimidazol-2-yl)-4-bromo-6-methoxy-phenol (HL)chromogenic reagent, 5-bromo-2-hydroxy-3-methoxybenzaldehyde-p-hydroxy benzoic hydrazone(E)-N′-(5-bromo-2-hydroxy-3-methoxybenzylidene)-2-hydroxybenzohydrazide monohydrate