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CAS No.: | 6328-00-3 |
---|---|
Name: | 3-NITRO-GAMMA-OXO-BENZENEBUTANOIC ACID |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C10H9NO5 |
Molecular Weight: | 223.185 |
Synonyms: | 4-Oxo-4-(3-nitrophenyl)butanoic acid;γ-Oxo-3-nitrobenzenebutyric acid;4-(3-Nitrophenyl)-4-oxobutanoic acid;NSC 23237;NSC 44437;Propionicacid, 3-(m-nitrobenzoyl)- (6CI,7CI,8CI);3-(3-Nitrobenzoyl)propionic acid; |
Density: | 1.391 g/cm3 |
Melting Point: | 165-166℃ |
Boiling Point: | 404.1 °C at 760 mmHg |
Flash Point: | 176.8 °C |
PSA: | 100.19000 |
LogP: | 2.16550 |
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The CAS register number of Benzenebutanoic acid,3-nitro-g-oxo- is 6328-00-3. It also can be called as 3-(3-Nitrobenzoyl)propionic acid and the systematic name about this chemical is 4-(3-nitrophenyl)-4-oxobutanoic acid. The molecular formula about this chemical is C10H9NO5 and the molecular weight is 223.18.
Physical properties about Benzenebutanoic acid,3-nitro-g-oxo- are: (1)ACD/LogP: 1.11; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 6.27; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 89.19 Å2; (10)Index of Refraction: 1.583; (11)Molar Refractivity: 53.65 cm3; (12)Molar Volume: 160.4 cm3; (13)Polarizability: 21.27x10-24cm3; (14)Surface Tension: 61.4 dyne/cm; (15)Density: 1.391 g/cm3; (16)Flash Point: 176.8 °C; (17)Enthalpy of Vaporization: 69.13 kJ/mol; (18)Boiling Point: 404.1 °C at 760 mmHg; (19)Vapour Pressure: 2.95E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(C(=O)CCC(=O)O)ccc1
(2)InChI: InChI=1/C10H9NO5/c12-9(4-5-10(13)14)7-2-1-3-8(6-7)11(15)16/h1-3,6H,4-5H2,(H,13,14)
(3)InChIKey: VNDVLOPITGDGOG-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C10H9NO5/c12-9(4-5-10(13)14)7-2-1-3-8(6-7)11(15)16/h1-3,6H,4-5H2,(H,13,14)
(5)Std. InChIKey: VNDVLOPITGDGOG-UHFFFAOYSA-N