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| CAS No.: | 623-11-0 |
|---|---|
| Name: | P-NITROSOTOLUENE |
| Molecular Structure: | |
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| Formula: | C7H7NO |
| Molecular Weight: | 121.139 |
| Synonyms: | Toluene,p-nitroso- (6CI,7CI,8CI);1-Methyl-4-nitrosobenzene;4-Methyl-1-nitrosobenzene;4-Methylnitrosobenzene;4-Nitrosotoluene;p-Methylnitrosobenzene;p-Nitrosotoluene; |
| EINECS: | 210-771-7 |
| Density: | 1.03 g/cm3 |
| Melting Point: | 48 °C |
| Boiling Point: | 196.2 °C at 760 mmHg |
| Flash Point: | 72.9 °C |
| PSA: | 29.43000 |
| LogP: | 2.39290 |
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Specification
The Benzene, 1-methyl-4-nitroso-, with the CAS registry number of 623-11-0, is also known as p-Nitrosotoluene. Its EINECS registry number is 210-771-7. This chemical's molecular formula is C7H7NO and molecular weight is 121.13658. What's more, its IUPAC name is 1-Methyl-4-nitrosobenzene. This chemical's classification code is Mutation data.
Physical properties about Benzene, 1-methyl-4-nitroso- are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.39; (6)ACD/BCF (pH 7.4): 44.39; (7)ACD/KOC (pH 5.5): 525.68; (8)ACD/KOC (pH 7.4): 525.68; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 35.97 cm3; (15)Molar Volume: 117.5 cm3; (16)Polarizability: 14.26 10-24 cm3; (17)Surface Tension: 35.8 dyne/cm; (18)Density: 1.03 g/cm3; (19)Flash Point: 72.9 °C; (20)Enthalpy of Vaporization: 41.47 kJ/mol; (21)Boiling Point: 196.2 °C at 760 mmHg; (22)Vapour Pressure: 0.568 mmHg at 25°C.
Preparation: this chemical is prepared by 4-Methyl-aniline at ambient temperature. The reaction needs reagents aq. H2O2, Na2WO4, Tetrabutylammonium bromide. Meanwhile, it needs solvents Pentane and CH2Cl2.The reaction time is 2 hours. The yield is about 82 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce Di-p-tolyl-diazene. The reaction needs reagent 2, 4-Bis(4-methoxyphenyl)-1, 3, 2, 4-dithiadiphophetane-2, 4-disulfide and solvent Benzene. The reaction time is 1 hour with reaction temperature of 60 °C. The yield is about 62 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=Nc1ccc(cc1)C
(2) InChI: InChI=1/C7H7NO/c1-6-2-4-7(8-9)5-3-6/h2-5H,1H3
(3) InChIKey: NYJYFSGMYHSTNZ-UHFFFAOYAM