3,4-Bis(benzyloxy)benzaldehyde

HCID 79526CAS 5447-02-9
Substructure searchFind similar structures

Basic information

Standard SMILES
O=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey
XDDLXZHBWVFPRG-UHFFFAOYSA-N
Molecular formula
C21H18O3
Average molar mass
318.4 g/mol
Monoisotopic mass
318.12559443

Names & identifiers

Preferred name
3,4-Bis(benzyloxy)benzaldehyde
IUPAC
3,4-bis(phenylmethoxy)benzaldehyde
English name
3,4-Dibenzyloxybenzaldehyde
Molecular formula
C21H18O3
Molecular weight
318.37

Names & synonyms

3,4-Dibenzyloxybenzaldehyde5447-02-93,4-Bis(benzyloxy)benzaldehyde3,4-bis(phenylmethoxy)benzaldehydeF36FJ659RXNSC 16747NSC-16747PROTOCATECHUALDEHYDE DIBENZYL ETHERBenzaldehyde, 3,4-dibenzyloxy-XDDLXZHBWVFPRG-UHFFFAOYSA-DTXSID10202871EINECS 226-662-2
Show more names
3,4-Dibenzyloxybenza4-Dibenzyloxybenzaldehyde3,4-benzyloxy benzaldehyde3,4-Dibenzyloxybenzaldhyde4,5-DIBENZYLOXYBENZALDEHYDEα,α'-Diphenylveratraldehyde3,4-Dibenzyloxybenzaldehyde>
3,4-DI(BENZYLOXY)BENZALDEHYDE.ALPHA.,.ALPHA.'-DIPHENYLVERATRALDEHYDERefChem:90980DTXCID40125362ALPHA,ALPHA'-DIPHENYLVERATRALDEHYDE226-662-2InChI=1/C21H18O3/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-14H,15-16H2XDDLXZHBWVFPRG-UHFFFAOYSA-N

Database identifiers

CAS
5447-02-9
PubChem CID
79526
DTXSID
DTXSID10202871
UNII
F36FJ659RX
EC Number
226-662-2
Nikkaji
J149.832K

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
35.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
7
Heavy atoms
24

Physicochemical properties

Melting point
91 · 91-94 °C (dec.) (lit.)
Boiling point
492.4 · 492.4±35.0 °C(Predicted)
Density
1.176 · 1.176±0.06 g/cm3(Predicted)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility
Chloroform (Slightly), Ethyl Acetate (Slightly)
form
Powder

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 85.7% (6 of 7) of all reports.

Warning

H341 (14.3%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]；H410 (14.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 6 of 7 reports by companies.；There is 1 notification provided by 1 of 7 reports by companies with hazard statement code(s).；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

Regulatory InformationStatus: Active Update: 08-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/31323
Hazard Classes and CategoriesMuta. 2 (14.3%)；Aquatic Chronic 1 (14.3%)

Regulatory information

Regulatory InformationStatus: Active Update: 08-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/31323

Safety data

F
10
PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29125000
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses3,4-Dibenzyloxybenzaldehyde (cas# 5447-02-9) is a compound useful in organic synthesis.

Preparation methods

Preparation3,4-Dibenzyloxybenzaldehyde forms a 1:1 inclusion complex with cyclodextrin. It reacts with 3-acetyl-2,5-dimethylthiophene to produce the chalcone dye, (2E)-3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylthiophene-3-yl)prop-2-en-1-one.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Related reactions

21 records
New reaction record

Linked notes

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