4-Benzyloxybenzaldehyd

Benzaldehyde, 4-(phenylmethoxy)-

HCID 78109CAS 4397-53-9

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Grundinformationen

Standard-SMILES: O=Cc1ccc(OCc2ccccc2)cc1
InChIKey: ZVTWZSXLLMNMQC-UHFFFAOYSA-N
Summenformel: C14H12O2
Durchschnittliche Molmasse: 212,24 g/mol
Monoisotopische Masse: 212,08372962

Namen und Bezeichner

Bevorzugter Name: Benzaldehyde, 4-(phenylmethoxy)-
IUPAC: 4-phenylmethoxybenzaldehyde
Lokaler Name: 4-Benzyloxybenzaldehyd
Englischer Name: 4-Benzyloxybenzaldehyde
Summenformel: C14H12O2
Molmasse: 212.24

Namen und Synonyme

4-Benzyloxybenzaldehyde4-(Benzyloxy)benzaldehyde4397-53-9Benzaldehyde, 4-(phenylmethoxy)-Benzaldehyde, p-(benzyloxy)-p-(Benzyloxy)benzaldehydeNSC 28298NSC 131669DTXSID5063441EINECS 224-527-24-(phenylmethoxybenzaldehydeRefChem:561363

Weitere Namen anzeigen

AKOS AU36-M28ASISCHEM R39515AKOS BBS-00003143TIMTEC-BB SBB0005264-BenzyloxybenzaldehOTAVA-BB BB7018801949LABOTEST-BB LT00233210

DTXCID7040287Benzaldehyde, p-(benzyloxy)-(8CI)224-527-24-(Phenylmethoxy)benzaldehyde4-phenylmethoxybenzaldehydep-benzyloxybenzaldehyde151896-98-9MFCD00003387

Datenbank-Bezeichner

CAS: 4397-53-9
PubChem CID: 78109
DTXSID: DTXSID5063441
ChEMBL: CHEMBL58010
UNII: T6NE7S92Z9
EC Number: 224-527-2
Nikkaji: J205.777H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 16
Formalladung: 0
Komplexität: 201

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 71 · 71-74 °C (lit.)
Siedepunkt: 197 · 197-199 °C (11 mmHg)
Dichte: 1.1035 · 1.1035 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
Flammpunkt: 197 · 197-199°C/20mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Sparingly)
Aggregatzustand: Crystalline Powder
Farbe: Creamish to yellow
Wasserlöslichkeit: insoluble
BRN: 1242385 · 1242385
InChI: 1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2
InChIKey: ZVTWZSXLLMNMQC-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(OCc2ccccc2)cc1
LogP: 3.36 · 3.360 (est)
CAS Datenbank: 4397 · 4397-53-9(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzyl 4-formylphenyl ether(4397-53-9)
EPA chemische Informationen: 4 · Benzaldehyde, 4-(phenylmethoxy)- (4397-53-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzaldehyde, 4-(phenylmethoxy)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

F: 9-23
wgk: 3
tsca: TSCA listed
hs_code: 29124900
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzaldehyde, 4-(phenylmethoxy)-: ACTIVE

Anwendungen

Verwenden4-Benzyloxybenzaldehyde is a position isomer of the adenylyl cyclase activator 2-Benzyloxybenzaldehyde. 4-Benzyloxybenzaldehyde also has much less potent anticancer activity against HL-60 cells that i ts isomeric counterpart.