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