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56578-39-3

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Basic Information
CAS No.: 56578-39-3
Name: 2-PROPENAL, 3-(3-NITROPHENYL)-,(2E)
Article Data: 11
Molecular Structure:
Molecular Structure of 56578-39-3 (2-PROPENAL, 3-(3-NITROPHENYL)-,(2E))
Formula: C9H7NO3
Molecular Weight: 177.159
Synonyms: 2-Propenal,3-(3-nitrophenyl)-, (E)-;trans-3-(3-Nitrophenyl)-2-propenal;trans-3-Nitrocinnamaldehyde;3-Nitrocinnamaldehyde;(2E)-3-(3-Nitrophenyl)prop-2-enal;(2E)-3-(3-Nitrophenyl)acrylaldehyde;
Density: 1.269 g/cm3
Boiling Point: 337.1 °C at 760 mmHg
Flash Point: 170.2 °C
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Specification

The 2-Propenal,3-(3-nitrophenyl)-, (2E)-, with the CAS registry number 56578-39-3, is also known as 3-Nitrocinnamaldehyde. This chemical's molecular formula is C9H7NO3 and molecular weight is 177.16. What's more, its systematic name is (2E)-3-(3-Nitrophenyl)prop-2-enal.

Physical properties of 2-Propenal,3-(3-nitrophenyl)-, (2E)- are: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 62.89 Å2; (7)Index of Refraction: 1.617; (8)Molar Refractivity: 48.87 cm3; (9)Molar Volume: 139.5 cm3; (10)Polarizability: 19.37×10-24 cm3; (11)Surface Tension: 51.8 dyne/cm; (12)Density: 1.269 g/cm3; (13)Flash Point: 170.2 °C; (14)Enthalpy of Vaporization: 58.04 kJ/mol; (15)Boiling Point: 337.1 °C at 760 mmHg; (16)Vapour Pressure: 0.000107 mmHg at 25°C.

Preparation: this chemical can be prepared by 3t-(3-nitro-phenyl)-acryloyl chloride at the ambient temperature. This reaction will need solvent CH2Cl2 with the reaction time of 0.16 hour. The yield is about 90%.

2-Propenal,3-(3-nitrophenyl)-, (2E)- can be prepared by 3t-(3-nitro-phenyl)-acryloyl chloride at the ambient temperature

Uses of 2-Propenal,3-(3-nitrophenyl)-, (2E)-: it can be used to produce 2-(3'-nitrophenyl)ethen-1-yl-oxirane by heating. It will need reagent 50 percent NaOH and solvent CH2Cl2 with the reaction time of 24 hours. This reaction will also need catalyst Bu4NI. The yield is about 82%.

2-Propenal,3-(3-nitrophenyl)-, (2E)- can be used to produce 2-(3'-nitrophenyl)ethen-1-yl-oxirane by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(\C=C\C=O)ccc1
(2)InChI: InChI=1S/C9H7NO3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1-7H/b4-2+
(3)InChIKey: JKTVNBZTQKQRSH-DUXPYHPUSA-N