CAS No.122-78-1,Phenylacetaldehyde Suppliers

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Basic Information

Molecular Structure:
CAS No.:	122-78-1
Name:	Phenylacetaldehyde
Article Data:	1186
Cas Database

Formula:	C₈H₈O
Molecular Weight:	120.151
Synonyms:	Phenylacetic aldehyde;Phenylethanal;a-Phenylacetaldehyde;a-Tolualdehyde;a-Toluic aldehyde;Acetaldehyde,phenyl- (8CI);Benzylcarboxaldehyde;Hyacinthin;NSC 406309;Phenacetaldehyde;Benzeneacetaldehyde;
EINECS:	204-574-5
Density:	1.029 g/cm³
Melting Point:	-10 °C(lit.)
Boiling Point:	198 °C at 760 mmHg
Flash Point:	89.2 °C
Solubility:	2.210 g/L (25 ºC)
Appearance:	colourless to slightly yellow liquid
Hazard Symbols:	Xn,F
Risk Codes:	22-36/37/38-43-11
Safety:	26-36-37-24-16-7
Transport Information:	UN 1170 3/PG 2
PSA:	17.07000
LogP:	1.42800

Synthetic route

: 96-09-3
styrene oxide

: 122-78-1
phenylacetaldehyde

Conditions

Conditions	Yield
With trimethylaluminum; bis(3,5-di-t-butyl-2-hydroxyphenyl)sulfone; 1-phenylpropylene oxide In hexane; dichloromethane at -80℃; for 1h; Rearrangement;	100%
	100%
With Cr-pillared montmorillonite In tetrahydrofuran for 0.25h; Solvent; Reagent/catalyst; Temperature; Time; Reflux;	100%

: 14629-58-4
trimethyl(phenethyloxy)silane

: 122-78-1
phenylacetaldehyde

Conditions

Conditions	Yield
With nitrogen dioxide at 20℃; for 0.166667h;	100%
With NTPPPODS In acetonitrile for 0.5h; Reflux;	92%
With phosphomolybdic acid In toluene for 0.833333h; Heating;	90%

: 197230-95-8
N,N-dimethyl-2-[2-(phenyl)ethenyloxy]ethanamine

: 122-78-1
phenylacetaldehyde

Conditions

Conditions	Yield
With chloro-trimethyl-silane; sodium iodide In acetonitrile for 1h;	100%

: 101-48-4
phenylacetaldehyde dimethyl acetal

: 122-78-1
phenylacetaldehyde

Conditions

Conditions	Yield
sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate In water at 30℃; for 15h;	100%
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In water; acetonitrile	95%
With water at 120℃; for 0.5h; microwave irradiation;	95%

: 300-57-2
allylbenzene

: 122-78-1
phenylacetaldehyde

Conditions

Conditions	Yield
With dihydrogen peroxide In water at 75℃; for 6h;	100%
With sodium periodate; C31H29Br2N3Ru*CH2Cl2 In water; ethyl acetate; acetonitrile at 25℃; for 0.5h; Inert atmosphere; Schlenk technique;	96%
Stage #1: allylbenzene With sodium periodate; C22H23N7Ru(2+)F6P(1-)CF3O3S(1-) In water; acetone at 20℃; for 2h; Stage #2: With sodium sulfite In dichloromethane; water for 0.166667h; Catalytic behavior; Reagent/catalyst;	65%

: 96-09-3
styrene oxide

: allyl(1,5-cyclooctadiene)palladium trifluoromethanesulfonate

: 122-78-1
phenylacetaldehyde

Conditions

Conditions	Yield
In benzene	100%
In benzene	100%
In benzene

: 96-09-3
styrene oxide

: bis(1,5-cyclooctadiene)rhodium trifluoromethansulfonate

: 122-78-1
phenylacetaldehyde

Conditions

Conditions	Yield
In benzene	100%

: 1256776-45-0
5'-benzylspiro[adamantane-2,3'-[1,2,4]trioxolane]

: 122-78-1
phenylacetaldehyde

Conditions

Conditions	Yield
With iron(II) bromide In dichloromethane; acetonitrile at 35℃; for 0.0833333h;	100%

: 292638-84-7
styrene

A: 96-09-3
styrene oxide

B: 122-78-1
phenylacetaldehyde

Conditions

Conditions	Yield
With C16H17MoN3O6S; dihydrogen peroxide; sodium hydrogencarbonate In water; acetonitrile at 60℃; for 4h; Catalytic behavior; Overall yield = 94.0 %;	A 99.1% B 0.9%
With 4C17H18ClMoN3O5S2*2C2H6OS; dihydrogen peroxide; sodium hydrogencarbonate In water; acetonitrile at 60℃; for 4h; Catalytic behavior; Overall yield = 92.0 %;	A 99.2% B 0.8%
With C20H18ClMoN3O4S2; dihydrogen peroxide; sodium hydrogencarbonate In water; acetonitrile at 60℃; for 4h; Catalytic behavior; Overall yield = 93.0 %;	A 99.4% B 0.6%

: 60-12-8
2-phenylethanol

: 122-78-1
phenylacetaldehyde

Conditions

Conditions	Yield
With titanium(IV) oxide; oxygen at 29.84℃; under 760.051 Torr; for 24h; Sealed tube; Irradiation;	99%
With oxygen; isobutyraldehyde In 1,2-dichloro-ethane at 40℃; for 5.5h;	98%
With oxygen In water at 25℃; under 760.051 Torr; for 1.5h;	98%

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

1.Introduction of Phenylacetaldehyde

The Benzeneacetaldehyde, with the CAS registry number 122-78-1, is also known as 1-Oxo-2-phenylethane. It belongs to the product categories of Aldehydes; C8; Carbonyl Compounds; Alphabetical Listings; Flavors and Fragrances; O-P. Its EINECS registry number is 204-574-5. This chemical's molecular formula is C₈H₈O and molecular weight is 120.15. Its IUPAC name is called 2-phenylacetaldehyde. What's more, this chemical's classification codes are Natural Product; Skin / Eye Irritant. Benzeneacetaldehyde is used for aldehyde synthesis flavors. This chemical can be used as concocting spices of Flower scent flavor in hyacinth, clove, rose, lily, daffodil, farnesylacetone, sweet pea, sowbread.

2. Physical properties of Benzeneacetaldehyde

(1)ACD/LogP: 1.78; (2)ACD/LogD (pH 5.5): 1.78; (3)ACD/LogD (pH 7.4): 1.78; (4)ACD/BCF (pH 5.5): 13.25; (5)ACD/BCF (pH 7.4): 13.25; (6)ACD/KOC (pH 5.5): 221.2; (7)ACD/KOC (pH 7.4): 221.2; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.513; (11)Molar Refractivity: 35.98 cm³; (12)Molar Volume: 119.5 cm³; (13)Surface Tension: 35.9 dyne/cm; (14)Density: 1.004 g/cm³; (15)Flash Point: 89.2 °C; (16)Enthalpy of Vaporization: 43.42 kJ/mol; (17)Boiling Point: 198 °C at 760 mmHg; (18)Vapour Pressure: 0.368 mmHg at 25°C.

3.Structure descriptors of Phenylacetaldehyde

(1)Canonical SMILES: C1=CC=C(C=C1)CC=O
(2)InChI: InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
(3)InChIKey: DTUQWGWMVIHBKE-UHFFFAOYSA-N

4. Preparation of Benzeneacetaldehyde

Phenylacetaldehyde can be prepared by phenethylamine. This reaction will need reagent KMnO₄-FeSO₄•7H₂O and solvent CH₂Cl₂. The reaction time is 6 hours. The yield is about 80%.

Benzeneacetaldehyde can be prepared by phenethylamine

5. Safety information of Phenylacetaldehyde

This chemical is highly flammable. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing and gloves.

6. The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
guinea pig	LD50	oral	3890mg/kg (3890mg/kg)	Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
mouse	LC50	inhalation	2gm/m³ (2000mg/m³)	Toksikologicheskii Vestnik. Vol. (2), Pg. 35, 1995.
mouse	LD50	oral	3890mg/kg (3890mg/kg)	Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)	Food and Cosmetics Toxicology. Vol. 17, Pg. 377, 1979.
rat	LD50	oral	1550mg/kg (1550mg/kg)	Food and Cosmetics Toxicology. Vol. 17, Pg. 377, 1979.