5-Bromsalicylaldehyd

5-Bromosalicylaldehyde

HCID 72863CAS 1761-61-1

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Grundinformationen

Standard-SMILES: O=Cc1cc(Br)ccc1O
InChIKey: MKKSTJKBKNCMRV-UHFFFAOYSA-N
Summenformel: C7H5BrO2
Durchschnittliche Molmasse: 201,02 g/mol
Monoisotopische Masse: 199,9472915

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 5-Bromosalicylaldehyde
IUPAC: 5-bromo-2-hydroxybenzaldehyde
Lokaler Name: 5-Bromsalicylaldehyd
Englischer Name: 5-Bromosalicylaldehyde
Summenformel: C7H5BrO2
Molmasse: 201.02

Namen und Synonyme

5-Bromosalicylaldehyde5-Bromo-2-hydroxybenzaldehyde1761-61-1Benzaldehyde, 5-bromo-2-hydroxy-2-Hydroxy-5-bromobenzaldehydeSalicylaldehyde, 5-bromo-0Z65A0A8CENSC-7310NSC-9258DTXSID8022165RefChem:102212DTXCID202165

Weitere Namen anzeigen

5-Bromosalicylaldehyde,98%5-Bromo-2-hydroxybenzaldehyde ,99%NSC 9258NSC 7310AKOS BBS-000031685-bromo-salicylal5-BromosalicylaldehyOTAVA-BB BB7018801955

217-167-25-Bromo-salicyclaldehydeMFCD000033305-Bromo-2-hydroxy-benzaldehyde4-bromo-2-formylphenol17691-61-1AI3-313105-Bromo salicylaldehyde

Datenbank-Bezeichner

CAS: 1761-61-1
PubChem CID: 72863
DTXSID: DTXSID8022165
ChEMBL: CHEMBL207194
UNII: 0Z65A0A8CE
EC Number: 217-167-2
Nikkaji: J150.849K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
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: 102 · 102-106 °C (lit.)
Siedepunkt: 247.3 · 247.3±20.0 °C(Predicted)
Dichte: 1.737 · 1.737±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 0.1 g/l · 0.1g/l (experimental)
Aggregatzustand: Powder
pka: 7.6 · 7.60±0.18(Predicted)
Farbe: Slightly yellow to yellow-beige
Wasserlöslichkeit: insoluble
BRN: 774710 · 774710
InChI: 1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
InChIKey: MKKSTJKBKNCMRV-UHFFFAOYSA-N
SMILES: Oc1ccc(Br)cc1C=O
CAS Datenbank: 1761 · 1761-61-1(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Bromo-2-hydroxybenzaldehyde(1761-61-1)
EPA chemische Informationen: 5 · Benzaldehyde, 5-bromo-2-hydroxy- (1761-61-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information5-Bromo-2-hydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29130000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzaldehyde, 5-bromo-2-hydroxy-: ACTIVE

Anwendungen

Verwenden5-Bromosalicylaldehyde was used for chemical derivatization during amine quantiifcation in poly (ethylene terephthalate) (PET) film and PET scaffold.