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Name |
3-Buten-2-one,4-(4-nitrophenyl)- |
EINECS | 200-258-5 |
CAS No. | 3490-37-7 | Density | 1.226 g/cm3 |
PSA | 62.89000 | LogP | 2.72020 |
Solubility | N/A | Melting Point |
254-256℃ |
Formula | C10H9NO3 | Boiling Point | 322.1 °C at 760 mmHg |
Molecular Weight | 191.186 | Flash Point | 152.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Buten-2-one,4-(p-nitrophenyl)- (6CI,7CI,8CI);4-(4-Nitrophenyl)-3-buten-2-one;4-(p-Nitrophenyl)-3-buten-2-one;4-Nitrobenzalacetone;Methyl 4-nitrostyrylketone;Methyl p-nitrostyryl ketone;NSC 68341;p-Nitrobenzalacetone;p-Nitrobenzylideneacetone; |
Article Data | 176 |
The 3-Buten-2-one, 4-(4-nitrophenyl)-, with the CAS registry number 3490-37-7, is also known as 4-(p-Nitrophenyl)-3-buten-2-one. It belongs to the product category of Acenocoumarol. This chemical's molecular formula is C10H9NO3 and molecular weight is 191.1834. What's more, its IUPAC name is 4-(4-Nitrophenyl)but-3-en-2-one.
Physical properties about 3-Buten-2-one, 4-(4-nitrophenyl)- are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 17.91; (6)ACD/BCF (pH 7.4): 17.91; (7)ACD/KOC (pH 5.5): 274.54; (8)ACD/KOC (pH 7.4): 274.54; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 62.89 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 53.35 cm3; (15)Molar Volume: 155.8 cm3; (16)Polarizability: 21.14×10-24 cm3; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.226 g/cm3; (19)Flash Point: 152.5 °C; (20)Enthalpy of Vaporization: 56.39 kJ/mol; (21)Boiling Point: 322.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000285 mmHg at 25 °C.
Preparation of 3-Buten-2-one, 4-(4-nitrophenyl)-: this chemical is prepared by reaction of 4-Nitro-benzaldehyde with Propan-2-one. The reaction needs reagent aq. NaOH. The reaction time is 15 minutes. The yield is about 50 %.
Uses of 3-Buten-2-one, 4-(4-nitrophenyl)-: it is used to produce other chemicals. For example, it is used to produce 2-[2-(4-Nitro-phenyl)-vinyl]-[1,8]naphthyridine by heating. The reaction needs reagent aq. KOH and solvent Ethanol. The reaction time is 5 hours. The yield is about 84 %.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc(C=CC(=O)C)cc1
(2) InChI: InChI=1/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3
(3) InChIKey: KMCRQJMZUHNLKJ-UHFFFAOYAS