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CAS No.: | 5001-18-3 |
---|---|
Name: | 1,3-Dihydroxyadamantane |
Article Data: | 95 |
Molecular Structure: | |
Formula: | C10H16O2 |
Molecular Weight: | 168.236 |
Synonyms: | 1,3-Adamantanediol(6CI,7CI,8CI);1,3-Dihydroxy admantane;Tricyclo[3.3.1.13,7]decane-1,3-diol; |
Density: | 1.368 g/cm3 |
Melting Point: | ~260 °C |
Boiling Point: | 320.4 °C at 760 mmHg |
Flash Point: | 158.5 °C |
Solubility: | Soluble in organic solvents,insoluble in water. |
Appearance: | white crystal |
PSA: | 40.46000 |
LogP: | 1.06240 |
1,3-dichloroadamantane
1,3-adamantandiol
Conditions | Yield |
---|---|
With water; sodium acetate In DMF (N,N-dimethyl-formamide) at 150℃; under 2175.22 Torr; for 18h; Product distribution / selectivity; | 96% |
With water; sodium acetate In ISOPROPYLAMIDE at 150℃; under 2175.22 Torr; for 18h; Product distribution / selectivity; | 96% |
With lithium acetate; water In DMF (N,N-dimethyl-formamide) at 150℃; under 2175.22 Torr; for 18h; Product distribution / selectivity; | 96% |
Conditions | Yield |
---|---|
Stage #1: 1-adamanthanol With sulfuric acid; acetic anhydride at 14 - 16℃; for 0.5h; Large scale; Stage #2: With nitric acid at 83 - 102℃; Temperature; Large scale; Further stages; | 95.1% |
With ruthenium trichloride; sodium periodate In tetrachloromethane; water; acetonitrile at 60℃; for 8h; | 92% |
With Bromotrichloromethane; water; molybdenum hexacarbonyl at 150℃; for 6h; Inert atmosphere; regioselective reaction; | 86% |
p-Toluolsulfonsaeure-(3-chlor-1-adamantyl)ester
A
1,3-adamantandiol
B
1-chloro-3-hydroxyadamantane
Conditions | Yield |
---|---|
With 1,4-dioxane; water; triethylamine solvolysis; | A 5% B 94% |
Conditions | Yield |
---|---|
Stage #1: 1,3-dibromoadamantane With sodium formate In formic acid at 115 - 120℃; Large scale; Stage #2: With water at 80℃; Large scale; | 91.7% |
With water In acetone for 3h; Reflux; | 68.5% |
With silver nitrate In 1,4-dioxane | |
With acetone for 3h; Reflux; |
adamantane
3,3-dimethyldioxirane
A
2-Adamantanone
B
1-adamanthanol
C
1-adamantanol
D
1,3-adamantandiol
E
1-acetyloxyadamantane
Conditions | Yield |
---|---|
In acetone at 20℃; for 7.6h; Rate constant; Product distribution; Kinetics; | A 1.5% B 91.5% C 1% D 4.5% E 1.5% |
Conditions | Yield |
---|---|
With methyltrifluoromethyldioxirane In dichloromethane at -22℃; for 0.0166667h; | A n/a B n/a C 86% |
With 6-chloro-4-trifluoromethyl-1,2,3-benzoxathiazine-2,2-dioxide; urea hydrogen peroxide adduct; bis[3,5-bis(trifluoromethyl)diphenyl] diselenide In 1,2-dichloro-ethane at 22℃; for 95h; | A n/a B 80% C 5% |
With tetrabutylammomium bromide; oxygen; N-hydroxyphthalimide In water at 80℃; under 760 Torr; for 6h; Product distribution; further additives, solvents; | A 12% B 60% C 23% |
Conditions | Yield |
---|---|
With methyltrifluoromethyldioxirane In dichloromethane at -20℃; for 0.666667h; | A 4 % Chromat. B 86% |
With acetic anhydride; periodic acid; chromoyl diacetate In dichloromethane; acetonitrile at -40 - 0℃; for 2h; | A 86% B n/a |
With 2,2,2-trifluoro-1-(4-fluorophenyl)ethanone; dihydrogen peroxide; acetic acid In 1,2-dichloro-ethane at 70℃; for 72h; Catalytic behavior; Reagent/catalyst; chemoselective reaction; | A 81% B 7% |
Conditions | Yield |
---|---|
With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; cobalt(II) acetate In dichloromethane at 0℃; for 3h; Reagent/catalyst; | 83.4% |
With chromium(VI) oxide; sulfuric acid; acetic acid at 80℃; for 2h; | 71% |
With N-hydroxyphthalimide; oxygen; cobalt acetylacetonate In acetic acid at 75℃; under 760 Torr; for 6h; | 98 % Turnov. |
p-Toluolsulfonsaeure-(3-brom-1-adamantyl)ester
A
1,3-adamantandiol
B
7-methylenebicyclo[3.3.1]nonan-3-one
Conditions | Yield |
---|---|
With 1,4-dioxane; water; triethylamine solvolysis; | A 75% B 2% |
Conditions | Yield |
---|---|
With hydrogenchloride; sodium hydroxide; sodium hypochlorite | A n/a B 70% |
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Molecular Structure:
Molecular Formula: C10H16O2
Molecular Weight: 168.23
CAS NO: 5001-18-3
H bond acceptors: 2
H bond donors: 2
Freely Rotating Bonds: 2
Polar Surface Area: 18.46 Å2
Index of Refraction: 1.656
Molar Refractivity: 45.2 cm3
Molar Volume: 122.9 cm3
Surface Tension: 71.5 dyne/cm
Density: 1.368 g/cm3
Flash Point: 158.5 °C
Enthalpy of Vaporization: 65.15 kJ/mol
Boiling Point: 320.4 °C at 760 mmHg
Vapour Pressure: 2.59E-05 mmHg at 25°C
Melting Point: ~260 °C
Appearance: white crystal
SMILES: OC13CC2CC(O)(CC(C1)C2)C3
InChI: InChI=1/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
InChIKey: MOLCWHCSXCKHAP-UHFFFAOYAO
Std. InChI: InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
Std. InChIKey: MOLCWHCSXCKHAP-UHFFFAOYSA-N
Product Categories of 1,3-Dihydroxyadamantane (CAS NO.5001-18-3): Pharmaceutical Intermediates;Adamantane derivatives;Adamantanes
WGK Germany: 3
The chemical synonyms of 1,3-Dihydroxyadamantane (CAS NO.5001-18-3): 1,3-AdamantandioL ; 1,3-DihydroxyadamantanE ; Adamantane-1,3-diol ; 1,3-Admantane-dimethanol ; 1,3-Admantane .