3,5-Bis(phenylmethoxy)benzoic acid

HCID 99307

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 28917-43-3
Standard SMILES: O=C(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: DHQIBPUGSWVDOH-UHFFFAOYSA-N
Molecular formula: C21H18O4
Average molar mass: 334.4 g/mol
Monoisotopic mass: 334.12050905

Names & identifiers

Preferred name: 3,5-Bis(phenylmethoxy)benzoic acid
IUPAC: 3,5-bis(phenylmethoxy)benzoic acid
English name: 3,5-Dibenzyloxybenzoic acid
Molecular formula: C21H18O4
Molecular weight: 334.37

Names & synonyms

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

Show more names

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-

Database identifiers

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

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 25
Formal charge: 0
Complexity: 369

Physicochemical properties

Melting point: 214 °C · 214 °C
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Dimethylformamide
form: powder to crystal
color: 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 DataBase Reference: 28917 · 28917-43-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
HS Code: 2918290090 · 2918290090

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Safety data

hs_code: 2918290090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses3,5-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.