Benzene,(2-nitro-1-propen-1-yl)-

The systematic name of 1-Phenyl-2-nitropropene is (2-nitroprop-1-en-1-yl)benzene. With the CAS registry number 705-60-2, it is also named as Benzene, 2-nitropropenyl-. The product's categories are Aromatic Hydrocarbons (substituted) & Derivatives; Acyclic; Alkenes; Organic Building Blocks. It is yellow crystalline powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 66.02; (6)ACD/BCF (pH 7.4): 66.02; (7)ACD/KOC (pH 5.5): 698.44; (8)ACD/KOC (pH 7.4): 698.44; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.82 Å²; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 48 cm³; (15)Molar Volume: 142.9 cm³; (16)Polarizability: 19.03×10^-24 cm³; (17)Surface Tension: 42.4 dyne/cm; (18)Enthalpy of Vaporization: 48.06 kJ/mol; (19)Vapour Pressure: 0.0172 mmHg at 25°C.

Preparation of 1-Phenyl-2-nitropropene: It can be obtained by benzaldehyde and nitroethane. This reaction needs solvent benzene by heating. The reaction time is 15 hours. The yield is 83%.

Uses of 1-Phenyl-2-nitropropene: It can react with phosphonic acid diisopropyl ester to get (1-hydroxy-2-methyl-1H-indol-3-yl)-phosphonic acid diisopropyl ester. This reaction needs reagent K₂CO₃ and solvent propan-2-ol at temperature of 60-70 °C. The reaction time is 6 hours. The yield is 80%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)C(=Cc1ccccc1)C
2. InChI:InChI=1/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3
3. InChIKey:WGSVFWFSJDAYBM-UHFFFAOYAL

The following are the toxicity data which has been tested.