Name: 2-(4-NITROPHENYL)BUTYRIC ACID
SKU: 7463-53-8

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Basic Information

Molecular Structure:
CAS No.:	7463-53-8
Name:	2-(4-NITROPHENYL)BUTYRIC ACID
Article Data:	13

Formula:	C₁₀H₁₁NO₄
Molecular Weight:	209.202
Synonyms:	Butyricacid, 2-(p-nitrophenyl)- (6CI,8CI);2-(4-Nitrophenyl)butanoic acid;2-(4-Nitrophenyl)butyric acid;2-(p-Nitrophenyl)butyric acid;DL-a-(p-Nitrophenyl)butyric acid;NSC404387;NSC 68215;
EINECS:	231-256-3
Density:	1.287g/cm³
Boiling Point:	371.2 °C at 760 mmHg
Flash Point:	161.6 °C
PSA:	83.12000
LogP:	2.69620

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Specification

The 2-(4-Nitrophenyl)butyric acid, with cas registry number 7463-53-8, has the systematic name of 2-(4-nitrophenyl)butanoic acid. And its IUPAC name is the same one. Besides this, it is also called alpha-Ethyl-4-nitrobenzeneacetic acid. What's more, its EINECS is 231-256-3.

Physical properties about this chemical are: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): -1.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.41; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.12 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 53.18 cm³; (15)Molar Volume: 162.4 cm³; (16)Polarizability: 21.08×10^-24cm³; (17)Surface Tension: 53.4 dyne/cm; (18)Enthalpy of Vaporization: 65.22 kJ/mol; (19)Vapour Pressure: 3.63E-06 mmHg at 25°C.

Uses of 2-(4-Nitrophenyl)butyric acid: it can be used to produce 2-(4-nitro-phenyl)-butyric acid methyl ester. This reaction will need reagent SOCl₂. The yield is about 96%.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)C(C(=O)O)CC
(2)InChI: InChI=1/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)
(3)InChIKey: XBGNOMBPRQVJSR-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)
(5)Std. InChIKey: XBGNOMBPRQVJSR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	240mg/kg (240mg/kg)		Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.