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1-Phenyl-2-nitropropene

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Name 1-Phenyl-2-nitropropene EINECS
CAS No. 705-60-2 Density 1.141 g/cm3
Solubility Melting Point 64-67
Formula C9H9NO2 Boiling Point 263 °C at 760 mmHg
Molecular Weight 163.17 Flash Point 115.7 °C
Transport Information Appearance Yellow crystalline powder
Safety 26-36-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 705-60-2 (Benzene,(2-nitro-1-propen-1-yl)-) Hazard Symbols IrritantXi
Synonyms

Benzene,(2-nitro-1-propenyl)- (9CI);Benzene, (2-nitropropenyl)- (6CI,7CI,8CI);(2-Nitro-1-propenyl)benzene;(2-Nitropropenyl)benzene;1-(2-Nitropropenyl)benzene;1-Phenyl-2-nitro-1-propene;1-Phenyl-2-nitro-2-methylethene;1-Phenyl-2-nitropropene;2-Nitro-1-phenyl-1-propene;2-Nitro-1-phenylpropene;2-Nitro-3-phenyl-2-propene;NSC 2014;b-Methyl-b-nitrostyrene;

 

Specification

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.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 154mg/kg (154mg/kg)   Chemotherapy Vol. 11, Pg. 321, 1963.
mouse LD50 oral 1176mg/kg (1176mg/kg)   Chemotherapy Vol. 11, Pg. 321, 1963.
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 32, 1953.
rat LDLo intraperitoneal 200mg/kg (200mg/kg)   Biochemical Pharmacology. Vol. 13, Pg. 285, 1964.
 

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