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| CAS No.: | 73507-41-2 |
|---|---|
| Name: | 1-(1,1-Dimethylethyl)-2-methoxy-4-methylbenzene nitrated |
| Molecular Structure: | |
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| Formula: | C12H16N2O5 |
| Molecular Weight: | 268.27 |
| Synonyms: | 2-Methoxy-4-methyl-1-(2-methyl-2-propanyl)-3,5-dinitrobenzene;1-(1,1-Dimethylethyl)-2-methoxy-4-methylbenzene nitrated; |
| EINECS: | 201-493-7 |
| Density: | 1.219 g/cm3 |
| Melting Point: | 84-86 °C |
| Boiling Point: | 369.316 °C at 760 mmHg |
| Flash Point: | 149.629 °C |
| Appearance: | Light yellow crystal |
| Risk Codes: | R20/21/22; R36/37/38 |
| PSA: | 100.87000 |
| LogP: | 4.16390 |
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Specification
The Benzene,1-(1,1-dimethylethyl)-2-methoxy-4-methyl-, nitrated, with the CAS registry number 73507-41-2, is also known as 1-(1,1-Dimethylethyl)-2-methoxy-4-methylbenzene nitrated. This chemical's molecular formula is C12H16N2O5 and molecular weight is 268.27. What's more, its systematic name is 2-Methoxy-4-methyl-1-(2-methyl-2-propanyl)-3,5-dinitrobenzene. Its classification code is TSCA UVCB. This chemical is the most common one of man-made nitro-musk used as modifiers or with mixture, and is also a good setting spray and heavy flavor in the sweet flavor for the main component, particularly where there is a toner of incense and soap flavor.
Physical properties of Benzene,1-(1,1-dimethylethyl)-2-methoxy-4-methyl-, nitrated are: (1)ACD/LogP: 4.039; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.04; (4)ACD/LogD (pH 7.4): 4.04; (5)ACD/BCF (pH 5.5): 691.83; (6)ACD/BCF (pH 7.4): 691.83; (7)ACD/KOC (pH 5.5): 3753.81; (8)ACD/KOC (pH 7.4): 3753.81; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 100.87 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 69.235 cm3; (15)Molar Volume: 220.082 cm3; (16)Polarizability: 27.447×10-24cm3; (17)Surface Tension: 42.0970001220703 dyne/cm; (18)Density: 1.219 g/cm3; (19)Flash Point: 149.629 °C; (20)Enthalpy of Vaporization: 59.187 kJ/mol; (21)Boiling Point: 369.316 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1c(c(cc(c1OC)C(C)(C)C)[N+]([O-])=O)C
(2)Std. InChI: InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
(3)Std. InChIKey: SUAUILGSCPYJCS-UHFFFAOYSA-N