CAS No.6588-68-7,3,5-DiMethyl-1-nitroadaMantane Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6588-68-7
Name:	3,5-DiMethyl-1-nitroadaMantane
Article Data:	7

Formula:	C₁₂H₁₉NO₂
Molecular Weight:	209.288
Synonyms:	3,5-Dimethyl-1-nitroadamantane;
Density:	1.134 g/cm³
Boiling Point:	278.275 °C at 760 mmHg
Flash Point:	109.707 °C
PSA:	45.82000
LogP:	3.53530

Synthetic route

: 702-79-4
1,3-dimethyladamantane

: 6588-68-7
1-nitro-3,5-dimethyl-adamantane

Conditions

Conditions	Yield
With N-hydroxyphthalimide; air; Nitrogen dioxide In various solvent(s) at 70℃; under 760 Torr; for 14h;	70%
With nitric acid In neat (no solvent) at 200℃; for 1.5h;	39%
With nitric acid; N-hydroxyphthalimide In various solvent(s) at 60℃; for 15h;

: 524-38-9
N-hydroxyphthalimide

: 702-79-4
1,3-dimethyladamantane

: 98-08-8
α,α,α-trifluorotoluene

: 6588-68-7
1-nitro-3,5-dimethyl-adamantane

Conditions

Conditions	Yield
With Nitrogen dioxide	60%

...Expand

: 702-79-4
1,3-dimethyladamantane

A: 707-37-9
1,3-dimethyl-5-adamantanol

B: 6588-68-7
1-nitro-3,5-dimethyl-adamantane

Conditions

Conditions	Yield
With nitric acid; acetic acid; [H4PVMo11O40] at 82.85℃; under 760 Torr; Title compound not separated from byproducts;	A 10% B 41 % Chromat.
With nitric acid; acetic acid; [VO(H2O)5]H[PMo12O40] at 82.84℃; Title compound not separated from byproducts.;	A 38 % Chromat. B 56 % Chromat.

: 6588-68-7
1-nitro-3,5-dimethyl-adamantane

: 3,5-dimethyl-7-nitroadamantan-1-yl nitrate

Conditions

Conditions	Yield
With nitric acid; acetic anhydride at 10℃; for 3h;	43%

: 6588-68-7
1-nitro-3,5-dimethyl-adamantane

: 41100-52-1
memantine hydrochloride

Conditions

Conditions	Yield
Stage #1: 1-nitro-3,5-dimethyl-adamantane With iron; acetic acid at 20℃; for 4.5h; Stage #2: With hydrogenchloride In ethyl acetate for 0.5h;	449.2 g

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Specification

The 1,3-Dimethyl-5-nitroadamantane, with the CAS registry number 6588-68-7, is also known as 3,5-Dimethyl-1-nitroadamantane. This chemical's molecular formula is C₁₂H₁₉NO₂ and molecular weight is 209.28. What's more, its systematic name is 1,3-Dimethyl-5-nitroadamantane.

Physical properties of 1,3-Dimethyl-5-nitroadamantane are: (1)ACD/LogP: 3.646; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.65; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 347.28; (6)ACD/BCF (pH 7.4): 347.28; (7)ACD/KOC (pH 5.5): 2292.06; (8)ACD/KOC (pH 7.4): 2292.06; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å²; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 57.52 cm³; (15)Molar Volume: 184.614 cm³; (16)Polarizability: 22.803×10^-24cm³; (17)Surface Tension: 41.2 dyne/cm; (18)Density: 1.134 g/cm³; (19)Flash Point: 109.707 °C; (20)Enthalpy of Vaporization: 51.689 kJ/mol; (21)Boiling Point: 278.275 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)C13CC2(CC(CC(C1)(C2)C)C3)C
(2)Std. InChI: InChI=1S/C12H19NO2/c1-10-3-9-4-11(2,6-10)8-12(5-9,7-10)13(14)15/h9H,3-8H2,1-2H3
(3)Std. InChIKey: FUZZFPVZJGQAKD-UHFFFAOYSA-N