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Cas Database |
| Name |
2-Phenylpropionitrile |
EINECS | 217-354-9 |
| CAS No. | 1823-91-2 | Density | 0.987 g/cm3 |
| PSA | 23.79000 | LogP | 2.31368 |
| Solubility | N/A | Melting Point |
210 °C(Solv: ethyl ether (60-29-7); chloroform (67-66-3)) |
| Formula | C9H9N | Boiling Point | 231 °C at 760 mmHg |
| Molecular Weight | 131.177 | Flash Point | 93.9 °C |
| Transport Information | UN 3276 6.1/PG 3 | Appearance | clear very slightly yellow liquid |
| Safety | 26-27-37/39 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xn,  Xi
|
| Synonyms |
Hydratroponitrile(6CI,7CI,8CI);NSC 11264;NSC 37485;dl-2-Phenylpropionitrile;dl-a-Phenylethyl isocyanide;a-Cyanoethylbenzene;a-Methylbenzeneacetonitrile;a-Methylbenzyl cyanide;a-Methylphenylacetonitrile;a-Phenylethyl cyanide;a-Phenylpropionitrile; |
Article Data | 228 |
2-Phenylpropionitrile Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: propiononitrile With n-butyllithium In tetrahydrofuran at -78℃; for 0.25h; Stage #2: Phenyl[2-(trimethylsilyl)phenyl]iodonium trifluoromethanesulfonate With tetrabutyl ammonium fluoride In tetrahydrofuran at 0 - 20℃; for 0.916667h; | 99% |
- 59647-78-8
2-phenylpropanal oxime
- 1823-91-2
1-phenylethyl cyanide
| Conditions | Yield |
|---|---|
| With copper diacetate In acetonitrile for 3h; Reflux; | 98% |
| With pyridine; titanium tetrachloride at 40℃; Sealed tube; | 93% |
| With acetyl chloride; zinc(II) oxide for 0.5h; Heating; | 90% |
- 34713-70-7
2-Phenylpropanal
- 1823-91-2
1-phenylethyl cyanide
| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid; O-benzenesulfonyl-acetohydroxamic acid ethyl ester In dichloromethane at 23℃; for 24h; Inert atmosphere; | 98% |
| With pyridine; hydroxylamine hydrochloride; titanium tetrachloride at 40℃; Sealed tube; | 97% |
| With aluminum oxide; hydroxylamine hydrochloride; methanesulfonyl chloride at 100℃; for 0.5h; | 95% |
- 1823-91-2
1-phenylethyl cyanide
| Conditions | Yield |
|---|---|
| With iron(III) chloride; 2,6-di-tert-butyl-4-methyl-phenol In toluene at 20℃; for 0.0833333h; Schlenk technique; | 97% |
- 10442-39-4
tetra-n-butylammonium cyanide
- 105966-39-0
2-(1-phenylethoxy)-tetrahydro-2H-pyran
- 1823-91-2
1-phenylethyl cyanide
| Conditions | Yield |
|---|---|
| With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile for 6h; Heating; | 94% |
- 69573-35-9
2-chloro-2-phenylpropanenitrile
- 1823-91-2
1-phenylethyl cyanide
| Conditions | Yield |
|---|---|
| With sodium hydrogen telluride; acetic acid In ethanol; benzene at -20℃; for 0.333333h; | 93% |
| Conditions | Yield |
|---|---|
| With aluminium trichloride; potassium iodide In water; acetonitrile at 80℃; for 10h; | 92% |
| With phosgene In tetrahydrofuran; toluene at 25℃; for 4h; Inert atmosphere; | 82% |
| With phosphorus pentoxide; benzene | |
| With phosphorus pentachloride |
- 140-29-4
phenylacetonitrile
- 74-88-4
methyl iodide
A
- 1195-98-8
2-methyl-2-phenylpropionitrile
B
- 1823-91-2
1-phenylethyl cyanide
| Conditions | Yield |
|---|---|
| With sodium hydroxide; tetrakis(hexylsulfinylmethyl)methane for 28h; Ambient temperature; | A 5% B 92% |
| With sodium hydroxide; C(CH2S(=O)C6H13)4 for 28h; Ambient temperature; | A 5% B 92% |
| With sodium hydroxide; sulfur dioxide for 24h; Product distribution; Ambient temperature; liquid-liquid two phase alkylation, other alkyl iodides, other sulfoxides containing pyridine nuklei as cat.; | A n/a B 83 % Chromat. |
- 127462-20-8, 25438-38-4
2-phenyl-2-trimethylsilyloxypropanenitrile
- 1823-91-2
1-phenylethyl cyanide
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane; water; sodium iodide In acetonitrile at 20℃; for 48h; Reduction; | 92% |
| With chloro-trimethyl-silane; water; acetonitrile; sodium iodide In hexane for 24h; Ambient temperature; | 74% |
| Conditions | Yield |
|---|---|
| Stage #1: potassium cyanide With acetic acid In ethylene glycol at 60℃; Sealed tube; Stage #2: styrene With bis(1,5-cyclooctadiene)nickel (0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene at 60℃; for 18h; Sealed tube; | 92% |
2-Phenylpropionitrile Specification
The Benzeneacetonitrile, α-methyl-, with the CAS registry number 1823-91-2, is also known as alpha-Methylbenzyl cyanide. Its EINECS registry number is 217-354-9. This chemical's molecular formula is C9H9N and molecular weight is 131.17. Its IUPAC name is called 2-phenylpropanenitrile. The product should be sealed and stored in cool, dry place. What's more, it should be protected from strong oxides.
Physical properties of Benzeneacetonitrile, α-methyl-: (1)ACD/LogP: 1.80; (2)ACD/LogD (pH 5.5): 1.8; (3)ACD/LogD (pH 7.4): 1.8; (4)ACD/BCF (pH 5.5): 13.65; (5)ACD/BCF (pH 7.4): 13.65; (6)ACD/KOC (pH 5.5): 226.06; (7)ACD/KOC (pH 7.4): 226.06; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.519; (11)Molar Refractivity: 40.35 cm3; (12)Molar Volume: 132.8 cm3; (13)Surface Tension: 38.3 dyne/cm; (14)Density: 0.987 g/cm3; (15)Flash Point: 93.9 °C; (16)Enthalpy of Vaporization: 46.76 kJ/mol; (17)Boiling Point: 231 °C at 760 mmHg; (18)Vapour Pressure: 0.0639 mmHg at 25°C.
Preparation of Benzeneacetonitrile, α-methyl-: this chemical can be prepared by phenylacetonitrile and iodomethane. This reaction will need reagent LDA and solvent diethyl ether. The reaction temperature is -90 °C. The yield is about 55%.
Uses of Benzeneacetonitrile, α-methyl-: it can be used to produce 3-cyano-3-phenyl-butyric acid ethyl ester at temperature of 60 °C. This reaction will need reagent NaNH2 and solvent toluene.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. 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 gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C#N)C1=CC=CC=C1
(2)InChI: InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
(3)InChIKey: NVAOLENBKNECGF-UHFFFAOYSA-N
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