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| CAS No.: | 98736-45-9 |
|---|---|
| Name: | 1-(3-methoxyphenyl)-N-methyl-N-nitrosomethanamine |
| Molecular Structure: | |
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| Formula: | C9H12N2O2 |
| Molecular Weight: | 180.206 |
| Synonyms: | 1-(3-Methoxyphenyl)-N-methyl-N-nitrosomethanamine; benzenemethanamine, 3-methoxy-N-methyl-N-nitroso-; Benzylamine, m-methoxy-N-methyl-N-nitroso-; m-Methoxy-N-methyl-N-nitrosobenzylamine; N-Nitroso-N-(m-methoxybenzyl)methylamine |
| Density: | 1.08 g/cm3 |
| Boiling Point: | 341.5 °C at 760 mmHg |
| Flash Point: | 160.4 °C |
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Specification
The Benzenemethanamine,3-methoxy-N-methyl-N-nitroso-, with its CAS registry number 98736-45-9, has the systematic name of 1-(3-methoxyphenyl)-N-methyl-N-nitrosomethanamine. And it has the molecular formula of C9H12N2O2. When store it, you should keep it in the dry and well-ventilated place.
The characteristics of Benzenemethanamine,3-methoxy-N-methyl-N-nitroso- are as follows: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 6.52; (6)ACD/BCF (pH 7.4): 6.52; (7)ACD/KOC (pH 5.5): 133.24; (8)ACD/KOC (pH 7.4): 133.24; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 41.9 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 50.35 cm3; (15)Molar Volume: 166.4 cm3; (16)Polarizability: 19.96×10-24cm3; (17)Surface Tension: 37 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 160.4 °C; (20)Enthalpy of Vaporization: 56.2 kJ/mol; (21)Boiling Point: 341.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000158 mmHg at 25°C.
Production method of this chemical: (3-Methoxy-benzyl)-methyl-amine could react to produce benzenemethanamine,3-methoxy-N-methyl-N-nitroso-, and it could happen in the reagent of NaNO2, aq. HCl and the solvent of acetic acid and H2O in the ambient temperature with its yield of 87%.
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What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=NN(Cc1cc(OC)ccc1)C
(2)InChI:InChI=1/C9H12N2O2/c1-11(10-12)7-8-4-3-5-9(6-8)13-2/h3-6H,7H2,1-2H3
(3)InChIKey:GQQNTMRGVGLAHB-UHFFFAOYAY
(4)Std. InChI:InChI=1S/C9H12N2O2/c1-11(10-12)7-8-4-3-5-9(6-8)13-2/h3-6H,7H2,1-2H3
(5)Std. InChIKey:GQQNTMRGVGLAHB-UHFFFAOYSA-N