CAS No.555-21-5,p-Nitrophenylacetonitrile Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	555-21-5
Name:	p-Nitrophenylacetonitrile
Article Data:	81

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

Synthetic route

: 724767-53-7
tert-butyl cyano(4-nitrophenyl)acetate

: 555-21-5
4-Nitrophenylacetonitrile

Conditions

Conditions	Yield
In hexafluoropropan-2-ol at 100℃; for 1h; Microwave irradiation;	96%

: 18483-99-3
2-(4-nitrobenzyloxy)tetrahydro-2H-pyran

: 10442-39-4
tetra-n-butylammonium cyanide

: 555-21-5
4-Nitrophenylacetonitrile

Conditions

Conditions	Yield
With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile for 4.5h; Heating;	95%

: 76254-70-1
2-(4-nitrophenyl)ethanethioamide

: 555-21-5
4-Nitrophenylacetonitrile

Conditions

Conditions	Yield
With bis(tri-n-butyltin)oxide In benzene for 0.5h; Heating;	94%

: 10442-39-4
tetra-n-butylammonium cyanide

: 139884-17-6
1-((methoxymethoxy)methyl)-4-nitrobenzene

: 555-21-5
4-Nitrophenylacetonitrile

Conditions

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%

: 1058649-42-5
4-nitro-1-[(ethoxymethoxy)methyl]benzene

: 10442-39-4
tetra-n-butylammonium cyanide

: 555-21-5
4-Nitrophenylacetonitrile

Conditions

Conditions	Yield
With 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0333333h; Microwave irradiation; Neat (no solvent); chemoselective reaction;	90%

: 773837-37-9
sodium cyanide

: 100-11-8
1-bromomethyl-4-nitro-benzene

: 555-21-5
4-Nitrophenylacetonitrile

Conditions

Conditions	Yield
With silica-coated Fe3O4 nanoparticles-functionalized polycalix[4]resorcinarene In water at 90℃; for 0.25h; Green chemistry;	90%

: 140-29-4
phenylacetonitrile

: 555-21-5
4-Nitrophenylacetonitrile

Conditions

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%

: 6321-12-6
2-(4-nitrophenyl)acetamide

: 555-21-5
4-Nitrophenylacetonitrile

Conditions

Conditions	Yield
With palladium diacetate; Selectfluor; acetonitrile at 20℃; for 18h;	88%

: 90681-68-8
<2-(2-Hydroxyphenyl)-1,3-benzoxazin-4-yliden>-4-nitrophenylacetonitril

A: 555-21-5
4-Nitrophenylacetonitrile

B: 74619-50-4
3,5-bis-(o-hydroxyphenyl)-1H-1,2,4-triazole

Conditions

Conditions	Yield
With hydrazine hydrate In 1,4-dioxane for 0.0166667h; Heating;	A 71% B 76%

: 100-25-4
para-dinitrobenzene

: 75-05-8
acetonitrile

: 555-21-5
4-Nitrophenylacetonitrile

Conditions

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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Consensus Reports

Cyanide and its compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory.

Standards and Recommendations

ACGIH TLV: CL 5 mg(CN)/m³ (skin)

Specification

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.