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| CAS No.: | 122-78-1 |
|---|---|
| Name: | Phenylacetaldehyde |
| Article Data: | 1186 |
| Molecular Structure: | |
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|
|
| 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 |
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| 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 | 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 | Yield |
|---|---|
| With chloro-trimethyl-silane; sodium iodide In acetonitrile for 1h; | 100% |
| 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% |
| 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% |
| Conditions | Yield |
|---|---|
| In benzene | 100% |
| In benzene | 100% |
| In benzene |
| Conditions | Yield |
|---|---|
| In benzene | 100% |
- 1256776-45-0
5'-benzylspiro[adamantane-2,3'-[1,2,4]trioxolane]
- 122-78-1
phenylacetaldehyde
| Conditions | Yield |
|---|---|
| With iron(II) bromide In dichloromethane; acetonitrile at 35℃; for 0.0833333h; | 100% |
| 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% |
| 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
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%.
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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) | Effect | 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. |