CAS No.104-03-0,4-Nitrophenylacetic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	104-03-0
Name:	4-Nitrophenylacetic acid
Article Data:	76

Formula:	C₈H₇NO₄
Molecular Weight:	181.148
Synonyms:	Aceticacid, (p-nitrophenyl)- (6CI,8CI);(4-Nitrophenyl)acetic acid;(p-Nitrophenyl)acetic acid;2-(4-Nitrophenyl)acetic acid;2-(p-Nitrophenyl)aceticacid;4-Nitrobenzeneacetic acid;NSC 5398;p-Nitro-a-toluic acid;
EINECS:	203-168-5
Density:	1.407 g/cm³
Melting Point:	153-156 °C
Boiling Point:	377.6 °C at 760 mmHg
Flash Point:	171.6 °C
Solubility:	soluble in hot water, ethanol and benzene, slightly soluble in cold water
Appearance:	beige to yellow crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	83.12000
LogP:	1.74510

Synthetic route

: 555-21-5
4-Nitrophenylacetonitrile

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With potassium phosphate buffer at 30℃; for 24h; Rhodococcus sp. AJ270 cells;	99.4%
With sulfuric acid In water for 10h; Reflux;	99%
With sulfuric acid In water for 0.5h; Reflux;	98%

: 79054-43-6
[(E)-1-Dimethylamino-2-(4-nitro-phenyl)-vinyl]-phosphonic acid diethyl ester

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With hydrogen bromide at 100℃; for 0.166667h;	98%
With water; hydrogen bromide at 100℃; for 0.166667h; Inert atmosphere;	98%

: 2945-08-6
methyl (4-nitrophenyl)acetate

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With sulfuric acid for 2h; Heating;	96%

: 53274-19-4
4-methylphenyl 4-nitrophenylacetate

A: 106-44-5
p-cresol

B: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With barium dihydroxide In water; dimethyl sulfoxide at 30℃; Rate constant; Mechanism;	A 92% B 90%

: 4-nitro-N-(2,3,4,6-tetra-O-pivaloyl-D-glucopyranosyl)phenylglycinonitrile

A: 104-03-0
4-nitrobenzeneacetic acid

B: 888963-33-5
N-(2,3,4,6-tetra-O-pivaloyl-D-glucopyranosyl)amine

Conditions

Conditions	Yield
With hydrogen bromide; acetic acid In dichloromethane; water at 20℃; for 0.5h;	A 92% B n/a

: 168897-62-9
2-(4-nitrophenyl)-1-(pyrrolidin-1-yl)ethan-1-one

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With hydrogenchloride In 1,4-dioxane for 12h; Heating;	91%

: 15727-47-6
allyl 2-(4-nitrophenyl)acetate

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
Stage #1: allyl 2-(4-nitrophenyl)acetate With sodium tetrahydroborate In dimethyl sulfoxide at 20℃; Stage #2: With hydrogenchloride; water In dimethyl sulfoxide for 0.5h; chemoselective reaction;	89%

: 1197-55-3
4-aminophenylacetic acid

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With dihydrogen peroxide; acetonitrile In aq. buffer at 20℃; for 20h; pH=11; Green chemistry;	88%
With Oxone; sodium hydroxide In water; acetone at 8℃; buffer (NaHCO3);	81%
With Streptomyces thioluteus para-aminobenzoate N-oxygenase

: 54075-25-1
4-nitro-α-(trichloromethyl)benzyl alcohol

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
Stage #1: 4-nitro-α-(trichloromethyl)benzyl alcohol With sodium tetrahydroborate; diphenyl diselenide In ethanol Inert atmosphere; Stage #2: With sodium hydroxide In ethanol at 40℃; for 48h; Inert atmosphere;	85%

: [(Z)-1-Methylsulfanyl-2-(4-nitro-phenyl)-vinyl]-phosphonic acid diethyl ester

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With hydrogenchloride Heating;	83%

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of this chemical is 2-(4-nitrophenyl)acetic acid. With the CAS registry number 104-03-0 and EINECS 203-168-5, it is also named as Acetic acid, (p-nitrophenyl)-. The product's categories are Benzene Derivatives; Fine Chemical & Intermediates; Aromatic Phenylacetic Acids and Derivatives; Organic Acids; Carbonyl Compounds; Carboxylic Acids. It is beige to yellow crystalline powder which soluble in hot water, ethanol and benzene, slightly soluble in cold water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.41; (4)ACD/LogD (pH 7.4): -2.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.52; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å²; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 43.91 cm³; (15)Molar Volume: 128.7 cm³; (16)Surface Tension: 61.9 dyne/cm; (17)Enthalpy of Vaporization: 65.97 kJ/mol; (18)Vapour Pressure: 2.26E-06 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 181.037508; (21)MonoIsotopic Mass: 181.037508; (22)Topological Polar Surface Area: 83.1; (23)Heavy Atom Count: 13; (24)Complexity: 203.

Preparation of 4-Nitrophenylacetic acid: It can be obtained by the hydrolysis of p-nitrophenyl acetonitrile. Heating and refluxing the mixture of p-nitrophenyl acetonitrile, concentrated sulfuric acid and water for 15min. Then poured reactants into ice water to separate out crystal. After filtration, using ice water to wash filter cake. Finally, after recrystallization, we can get the product.

Uses of 4-Nitrophenylacetic acid: It is mainly used in pharmaceutical and other organic synthesis. It can also be used for biochemical studies. What's more, it can react with benzaldehyde to get 1-nitro-4-trans-styryl-benzene. This reaction needs reagent piperidine at temperature of 140 °C. The reaction time is 2 hours. The yield is 85%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)Cc1ccc(cc1)[N+]([O-])=O
2. InChI:InChI=1/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
3. InChIKey:YBADLXQNJCMBKR-UHFFFAOYAV

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	830mg/kg (830mg/kg)		Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
rat	LD	oral	> 500mg/kg (500mg/kg)		National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 32, 1953.