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29816-55-5

Basic Information
CAS No.: 29816-55-5
Name: 1-(4-Methylphenyl)-2-nitropropene
Article Data: 17
Cas Database
Molecular Structure:
Molecular Structure of 29816-55-5 (1-(4-Methylphenyl)-2-nitropropene)
Formula: C10H11NO2
Molecular Weight: 177.203
Synonyms: Benzene,1-methyl-4-(2-nitro-1-propenyl)- (9CI);Toluene, p-(2-nitropropenyl)-(6CI,7CI,8CI);1-Methyl-4-(2-nitropropen-1-yl)benzene;NSC 93684;
EINECS: N/A
Density: 1.112 g/cm3
Melting Point: 55 °C
Boiling Point: 282.7 °C at 760 mmHg
Flash Point: 123.9 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 45.82000
LogP: 3.15570
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Specification

The 1-(4-Methylphenyl)-2-nitropropene, with the cas registry number 29816-55-5, has the systematic name and IUPAC name of 1-methyl-4-[(1E)-2-nitroprop-1-en-1-yl]benzene. And the molecular formula of the chemical is C10H11NO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 45.82 Å2; (7)Index of Refraction: 1.577; (8)Molar Refractivity: 52.83 cm3; (9)Molar Volume: 159.2 cm3; (10)Polarizability: 20.94×10-24cm3; (11)Surface Tension: 40.8 dyne/cm; (12)Density: 1.112 g/cm3; (13)Flash Point: 123.9 °C; (14)Enthalpy of Vaporization: 50.07 kJ/mol; (15)Boiling Point: 282.7 °C at 760 mmHg; (16)Vapour Pressure: 0.00563 mmHg at 25°C.

Preparation of 1-(4-Methylphenyl)-2-nitropropene: This chemical can be prepared by 4-methyl-benzaldehyde and nitroethane. The reaction will need reagent piperidine, and the reaction time 7 minutes with irradiation. The yield is about 55%. 

Uses of 1-(4-Methylphenyl)-2-nitropropene: It can react with phosphonic acid diisopropyl ester to produce (1-hydroxy-2,6-dimethyl-1H-indol-3-yl)-phosphonic acid diisopropyl ester. This reaction will need reagent K2CO3, and the menstruum propan-2-ol. The reaction time is 6 hours with temperature of 60-70°C, and the yield is about 88%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)/C(=C/c1ccc(cc1)C)C
(2)InChI: InChI=1/C10H11NO2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3/b9-7+
(3)InChIKey: JEKFDNFWPBWEKO-VQHVLOKHBM