6-Bromo-2-hydroxy-3-methoxybenzaldehyde

HCID 262237CAS 20035-41-0

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Grundinformationen

Standard-SMILES: COc1ccc(Br)c(C=O)c1O
InChIKey: JUPJZUTYDWXZAQ-UHFFFAOYSA-N
Summenformel: C8H7BrO3
Durchschnittliche Molmasse: 231,04 g/mol
Monoisotopische Masse: 229,95786

Namen und Bezeichner

Bevorzugter Name: 6-Bromo-2-hydroxy-3-methoxybenzaldehyde
IUPAC: 6-bromo-2-hydroxy-3-methoxybenzaldehyde
Englischer Name: 6-Bromo-2-hydroxy-3-methoxybenzaldehyde
Summenformel: C8H7BrO3
Molmasse: 231.04

Namen und Synonyme

6-Bromo-2-hydroxy-3-methoxybenzaldehydeJUPJZUTYDWXZAQ-UHFFFAOYSA-DTXSID50294270RefChem:104288DTXCID50245409627-492-5InChI=1/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3JUPJZUTYDWXZAQ-UHFFFAOYSA-N20035-41-0IRE1-IN-VIIBenzaldehyde, 6-bromo-2-hydroxy-3-methoxy-MFCD00046152

Weitere Namen anzeigen

Mirvetuximab (powder)6-Bromo-2-hydroxy-2-methoxybenzaldehyde2-Hydroxy-3-methoxy-6-bromobenzaldehyde6-Bromo-2-hydroxy-3-methoxybenzaldehyde >6-BROMO-2-HYDROXY-3-METHOXYBENZALDEHYDE 99+%6-bromo-2-hydroxy-3-methoxybenzenemethylaldehyde6-BROMO-2-HYDROXY-3-METHOXYBENZALDEHYDE (NSC95682)

NSC956826-Bromo-2-hydroxy-3-methoxy-benzaldehydeNCIOpen2_005952CHEMBL93215SCHEMBL4242513-methoxy-6-bromosalicylaldehydeJUPJZUTYDWXorb1299781

Datenbank-Bezeichner

CAS: 20035-41-0
PubChem CID: 262237
DTXSID: DTXSID50294270
ChEMBL: CHEMBL93215
EC Number: 627-492-5
Nikkaji: J254.930A

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

Physikochemische Eigenschaften

Schmelzpunkt: 102 · 102-105 °C(lit.)
Siedepunkt: 282.1 · 282.1±35.0 °C(Predicted)
Dichte: 1.653 · 1.653±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 113 mg/mL · DMSO : 113 mg/mL (489.09 mM)
Aggregatzustand: powder to crystal
pka: 7.21 · 7.21±0.15(Predicted)
Farbe: Light yellow to Yellow to Orange
InChI: InChI=1S/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3
InChIKey: JUPJZUTYDWXZAQ-UHFFFAOYSA-N
SMILES: C(=O)C1=C(Br)C=CC(OC)=C1O
CAS Datenbank: 20035 · 20035-41-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 reports by companies from 4 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 2913000090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden6-Bromo-2-hydroxy-3-methoxybenzaldehyde may be used in the synthesis of:2-benzyloxy-6-bromo-3-methoxybenzaldehydebiphenylsantihypertensive natural products S-(+)-XJP and R-(-)-XJP