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CAS No.: | 555-21-5 |
---|---|
Name: | p-Nitrophenylacetonitrile |
Article Data: | 81 |
Molecular Structure: | |
Formula: | C8H6N2O2 |
Molecular Weight: | 162.148 |
Synonyms: | Acetonitrile,(p-nitrophenyl)- (7CI,8CI);(p-Nitrophenyl)acetonitrile;4-Nitrobenzeneacetonitrile;4-Nitrobenzyl cyanide;4-Nitrobenzyl nitrile;4-Nitrophenylacetonitrile;NSC 5396;p-Nitro-a-tolunitrile;p-Nitrobenzeneacetonitrile;p-Nitrobenzyl cyanide; |
EINECS: | 209-085-0 |
Density: | 1.272 g/cm3 |
Melting Point: | 113-115 °C(lit.) |
Boiling Point: | 336.3 °C at 760 mmHg |
Flash Point: | 157.2 °C |
Solubility: | insoluble in water |
Appearance: | cream to yellow crystalline powder |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 14-22-26-36/37 |
Transport Information: | UN 3439 |
PSA: | 69.61000 |
LogP: | 2.18408 |
tert-butyl cyano(4-nitrophenyl)acetate
4-Nitrophenylacetonitrile
Conditions | Yield |
---|---|
In hexafluoropropan-2-ol at 100℃; for 1h; Microwave irradiation; | 96% |
2-(4-nitrobenzyloxy)tetrahydro-2H-pyran
tetra-n-butylammonium cyanide
4-Nitrophenylacetonitrile
Conditions | Yield |
---|---|
With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile for 4.5h; Heating; | 95% |
2-(4-nitrophenyl)ethanethioamide
4-Nitrophenylacetonitrile
Conditions | Yield |
---|---|
With bis(tri-n-butyltin)oxide In benzene for 0.5h; Heating; | 94% |
tetra-n-butylammonium cyanide
1-((methoxymethoxy)methyl)-4-nitrobenzene
4-Nitrophenylacetonitrile
Conditions | Yield |
---|---|
With 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0333333h; Microwave irradiation; Neat (no solvent); chemoselective reaction; | 91% |
With 1-methyl-3H-imidazolium nitrate at 135 - 140℃; for 0.0666667h; Microwave irradiation; | 87% |
4-nitro-1-[(ethoxymethoxy)methyl]benzene
tetra-n-butylammonium cyanide
4-Nitrophenylacetonitrile
Conditions | Yield |
---|---|
With 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0333333h; Microwave irradiation; Neat (no solvent); chemoselective reaction; | 90% |
Conditions | Yield |
---|---|
With silica-coated Fe3O4 nanoparticles-functionalized polycalix[4]resorcinarene In water at 90℃; for 0.25h; Green chemistry; | 90% |
Conditions | Yield |
---|---|
With sulfuric acid; nitric acid at 10 - 20℃; for 1h; | 88% |
With sulfuric acid; nitric acid at 20℃; for 1h; | 85% |
With sulfuric acid; nitric acid at 0 - 10℃; for 10h; | 80% |
Conditions | Yield |
---|---|
With palladium diacetate; Selectfluor; acetonitrile at 20℃; for 18h; | 88% |
<2-(2-Hydroxyphenyl)-1,3-benzoxazin-4-yliden>-4-nitrophenylacetonitril
A
4-Nitrophenylacetonitrile
B
3,5-bis-(o-hydroxyphenyl)-1H-1,2,4-triazole
Conditions | Yield |
---|---|
With hydrazine hydrate In 1,4-dioxane for 0.0166667h; Heating; | A 71% B 76% |
Conditions | Yield |
---|---|
With potassium tert-butylate In ammonia at -70℃; for 0.666667h; | 72.7% |
With potassium tert-butylate In ammonia at -70℃; for 0.666667h; Product distribution; other reagent (n-BuLi); with/without base additive (KNH2, LiNH2, NaNH2); other reacn. time; | 72.7% |
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The p-Nitrophenylacetonitrile, with the CAS registry number 555-21-5, has the IUPAC name of 2-(4-nitrophenyl)acetonitrile. For being a kind of cream to yellow crystalline powder, it is insoluble in water while soluble in ethanol, diethyl ether, chloroform and benzene. As to its usage, it is usually applied in organic synthesis, with its product categories including Fine chemical & Intermediates;benzene derivative.
The characteristics of this chemical are as below: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 4.64; (6)ACD/BCF (pH 7.4): 4.64; (7)ACD/KOC (pH 5.5): 104.32; (8)ACD/KOC (pH 7.4): 104.32; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 69.61; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 42.26 cm3; (15)Molar Volume: 127.4 cm3; (16)Polarizability: 16.75×10-24 cm3; (17)Surface Tension: 55.3 dyne/cm; (18)Density: 1.272 g/cm3; (19)Flash Point: 157.2 °C; (20)Enthalpy of Vaporization: 57.94 kJ/mol; (21)Boiling Point: 336.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000113 mmHg at 25°C; (23)Exact Mass: 162.042927; (24)MonoIsotopic Mass: 162.042927; (25)Topological Polar Surface Area: 69.6; (26)Heavy Atom Count: 12; (27)Complexity: 205; (28)Covalently-Bonded Unit Count: 1.
Production method of this chemical: p-nitrophenylthioacetamide could react to produce p-Nitrophenylacetonitrile. This reaction happens in the presence of the reagent of bis(tri-n-butyltin) oxide and the solvent of benzene, and it requires the reaction time of 30 min, with the yield of 94%.
Use of this chemical: p-Nitrophenylacetonitrile could react with ethanol to produce (4-nitro-phenyl)-acetic acid ethyl ester. And this reaction could happen in the presence of reagent of chlorotrimethylsilane, and it requires the reaction time of 4 hours and the reaction temp. of 50 ℃.
When you are dealing with this chemical, you should be cautious. For being harmful which may cause damage to health, it is irritating to eyes, respiratory system and skin and it will be dangerous if by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing and gloves, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then do remember not to breathe dust.
Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1=CC(=CC=C1CC#N)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
(3)InChIKey: PXNJGLAVKOXITN-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 47mg/kg (47mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Pesticide Biochemistry and Physiology. Vol. 2, Pg. 95, 1972. |
mouse | LD50 | intravenous | 32mg/kg (32mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02093, | |
rat | LDLo | unreported | 150mg/kg (150mg/kg) | Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965. |