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Diphenylacetaldehyde

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Name

Diphenylacetaldehyde

EINECS 213-433-7
CAS No. 947-91-1 Density 1.069 g/cm3
PSA 17.07000 LogP 3.01740
Solubility N/A Melting Point 50 °C
Formula C14H12O Boiling Point 312.6 °C at 760 mmHg
Molecular Weight 196.249 Flash Point 160.6 °C
Transport Information N/A Appearance Clear colorless to pale yellow liquid
Safety 23-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 947-91-1 (DIPHENYLACETALDEHYDE) Hazard Symbols IrritantXi
Synonyms

Acetaldehyde,diphenyl- (6CI,7CI,8CI);2,2-Diphenylacetaldehyde;2,2-Diphenylethanal;Diphenylacetaldehyde;NSC 21645;a,a-Diphenylacetaldehyde;a-Phenylbenzeneacetaldehyde;

Article Data 245

Diphenylacetaldehyde Synthetic route

882-59-7

1,1-diphenyloxirane

947-91-1

Diphenylacetaldehyde

Conditions
ConditionsYield
With C36H54IrNP(1+)*C32H12BF24(1-) In tetrahydrofuran at 23 - 100℃; for 24h; Schlenk technique; Inert atmosphere; Sealed tube;99%
With rhenium(I) pentacarbonyl bromide In monoethylene glycol diethyl ether at 80℃; for 1h; Meinwald Rearrangement; Inert atmosphere; chemoselective reaction;93%
With indium(III) chloride In tetrahydrofuran at 25℃; for 0.25h; Rearrangement;90%
1439-07-2

trans-Stilbene oxide

947-91-1

Diphenylacetaldehyde

Conditions
ConditionsYield
With erbium(III) triflate In dichloromethane at 20℃; for 0.75h;99%
With trimethylaluminum; 1,3-bis(3-t-butyl-5-methylsalicyl)benzene In dichloromethane Ambient temperature;98%
With copper(II) tetrafluoroborate hydrate In dichloromethane for 1.5h; Meinwald rearrangement; Reflux; regioselective reaction;95%
2425-29-8

2-bromo-1,2-diphenylethanol

947-91-1

Diphenylacetaldehyde

Conditions
ConditionsYield
With diethylzinc; trifluoroacetic acid In dichloromethane at 0℃; for 0.166667h; Inert atmosphere;99%
Conditions
ConditionsYield
With KSF clay Irradiation; microwave irradiation;98%
With poly(3,4-ethylenedioxythiophene) In toluene Reflux; Inert atmosphere;88%
With USY-6 molecular sieve In toluene at 110℃; for 5h; Pinacol Rearrangement;88.6%
58176-63-9

1,2-diphenyl-2-methoxyethanol

947-91-1

Diphenylacetaldehyde

Conditions
ConditionsYield
With hydrogenchloride; trifluoroacetic acid at 70℃; for 0.666667h;98%
1439-07-2

(R,R)-trans-stilbene epoxide

947-91-1

Diphenylacetaldehyde

Conditions
ConditionsYield
With gold(III) chloride; silver hexafluoroantimonate In 1,4-dioxane at 20℃; for 0.0833333h; regioselective reaction;98%
With methylaluminium bis(4-bromo-2,6-di-tert.-butylphenoxide) In dichloromethane at -20℃; for 0.3h;95%
copper(I) tetrafluoroborate In dichloromethane for 1.5h; Meinwald rearrangement reaction; Heating;95%
With bismuth(lll) trifluoromethanesulfonate at 20℃; for 0.0833333h; Reagent/catalyst; Time; Schlenk technique; Sonication; Ionic liquid; Green chemistry; regioselective reaction;80%
With mesoporous silica-supported Er(III) catalyst In toluene at 100℃; for 4h;
1716-11-6

diphenylacetic acid sodium salt

947-91-1

Diphenylacetaldehyde

Conditions
ConditionsYield
With 9-borabicyclo[3.3.1]nonane dimer In tetrahydrofuran for 1h; Ambient temperature;98%

diphenylacetic acid Li-salt

947-91-1

Diphenylacetaldehyde

Conditions
ConditionsYield
With 9-borabicyclo[3.3.1]nonane dimer In tetrahydrofuran for 1h; Ambient temperature;98%
1689-71-0

cis-1,2-diphenyloxirane

947-91-1

Diphenylacetaldehyde

Conditions
ConditionsYield
cyclopentadienyldicarbonyl(tetrahydrofuran)iron(II) tetrafluoroborate In dichloromethane-d2 for 3h; Isomerization;98%
With <(η5-C5H5)Fe(CO)2(THF)>+- In dichloromethane for 3h; Ambient temperature;93%
With bismuth oxide perchlorate In dichloromethane at 20℃; for 0.416667h; Rearrangement;90%
1689-71-0

cis-1,2-diphenyloxirane

A

451-40-1

phenyl benzyl ketone

B

947-91-1

Diphenylacetaldehyde

Conditions
ConditionsYield
With gold(III) chloride; silver hexafluoroantimonate In 1,4-dioxane at 20℃; for 0.0833333h; regioselective reaction;A 11 %Spectr.
B 98%
With (5,10,15,20-tetraphenylporphyrinato-κ4N)(trifluoromethylsulfonate)iron(III) In 1,2-dichloro-ethane at 83℃; for 1h; Inert atmosphere;A 23%
B 73%
With bismuth(lll) trifluoromethanesulfonate In dichloromethane for 0.5h;A n/a
B 92 % Spectr.

Diphenylacetaldehyde Specification

The IUPAC name of this chemical is 2,2-diphenylacetaldehyde. With the CAS registry number 947-91-1, it is also named as alpha-Phenylbenzeneacetaldehyde. The product's categories are Aldehydes; C10 to C21; Carbonyl Compounds. It is clear colorless to pale yellow liquid which is stable under normal temperature and pressure. When use it, people should not breathe vapour and avoid contact with skin and eyes. Additioanally, this chemical should be sealed in the container which is filled with inert gas and stored in the cool and dry place.

The other characteristics of Diphenylacetaldehyde can be summarized as: (1)ACD/LogP: 3.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.67; (4)ACD/LogD (pH 7.4): 3.67; (5)ACD/BCF (pH 5.5): 360.96; (6)ACD/BCF (pH 7.4): 360.96; (7)ACD/KOC (pH 5.5): 2356.31; (8)ACD/KOC (pH 7.4): 2356.31; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.572; (13)Molar Refractivity: 60.38 cm3; (14)Molar Volume: 183.4 cm3; (15)Polarizability: 23.94×10-24 cm3; (16)Surface Tension: 41.5 dyne/cm; (17)Enthalpy of Vaporization: 55.36 kJ/mol; (18)Vapour Pressure: 0.000523 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 2; (21)Exact Mass: 196.088815; (22)MonoIsotopic Mass: 196.088815; (23)Topological Polar Surface Area: 17.1; (24)Heavy Atom Count: 15; (25)Complexity: 170.

Preparation of Diphenylacetaldehyde: It can be obtained by 2,2-diphenyl-oxirane. This reaction needs reagents ether BF3 and diethyl ether.

Uses of Diphenylacetaldehyde: It can react with acetic acid anhydride to get acetic acid-(2,2-diphenyl-vinyl ester). This reaction needs reagent sodium acetate.

 

People can use the following data to convert to the molecule structure.
1. SMILES:O=CC(c1ccccc1)c2ccccc2
2. InChI:InChI=1/C14H12O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H 
3. InChIKey:HLLGFGBLKOIZOM-UHFFFAOYAO

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02088,

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