3,5-Bis(phenylmethoxy)benzoic acid

HCID 99307

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Grundinformationen

CAS: 28917-43-3
Standard-SMILES: O=C(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: DHQIBPUGSWVDOH-UHFFFAOYSA-N
Summenformel: C21H18O4
Durchschnittliche Molmasse: 334,4 g/mol
Monoisotopische Masse: 334,12050905

Namen und Bezeichner

Bevorzugter Name: 3,5-Bis(phenylmethoxy)benzoic acid
IUPAC: 3,5-bis(phenylmethoxy)benzoic acid
Englischer Name: 3,5-Dibenzyloxybenzoic acid
Summenformel: C21H18O4
Molmasse: 334.37

Namen und Synonyme

28917-43-33,5-Bis(phenylmethoxy)benzoic acidEINECS 249-311-5DTXSID70183112NSC 210283RefChem:486535DTXCID80105603249-311-53,5-Bis(benzyloxy)benzoic acid3,5-dibenzyloxybenzoic acidBenzoic acid, 3,5-bis(phenylmethoxy)-MFCD00191341

Weitere Namen anzeigen

RARECHEM AL BE 0734TerbutalineImpurity483,5-DibenzyloxybenzoicAcid>3,5-DIBENZYLOXYBENZOIC ACID 98+%3,5-BIS(BENZYLOXY)BENZENECARBOXYLIC ACID

3,5-Dibenzyloxy benzoic acidNSC210283A819672MLS001195542TERT-BUTYL(3R)-3-AMINO-3-PHENYLPROPANOATESCHEMBL1426961CHEMBL1442749Benzoic acid, 3,5-dibenzyloxy-

Datenbank-Bezeichner

CAS: 28917-43-3
PubChem CID: 99307
DTXSID: DTXSID70183112
ChEMBL: CHEMBL1442749
EC Number: 249-311-5
Nikkaji: J286.482G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,4
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 7
Schwere Atome: 25
Formalladung: 0
Komplexität: 369

Physikochemische Eigenschaften

Schmelzpunkt: 214 °C · 214 °C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Dimethylformamide
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
InChI: InChI=1S/C21H18O4/c22-21(23)18-11-19(24-14-16-7-3-1-4-8-16)13-20(12-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)
InChIKey: DHQIBPUGSWVDOH-UHFFFAOYSA-N
SMILES: C1(OCC2=CC=CC=C2)C=C(C=C(OCC2C=CC=CC=2)C=1)C(=O)O
CAS Datenbank: 28917 · 28917-43-3(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]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 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%)

Sicherheitsdaten

hs_code: 2918290090

Chemie und Industrie

Anwendungen

Verwenden3,5-Dibenzyloxybenzoic Acid is a reagent used to synthesize (hydroxyphenyl)pyrrolidinylquinolinone as anticancer lead. It is also used to prepare Epi-gallocatechin gallate (EGCG) analogs for treating cancer.