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CAS No.: | 33673-34-6 |
---|---|
Name: | 2-Chloro-2-nitrosoadamantane |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C10H14ClNO |
Molecular Weight: | 199.68 |
Synonyms: | 2-Nitroso-2-chloroadamantane; |
Density: | 1.6 g/cm3 |
Melting Point: | 154-156 °C(Solv: chloroform (67-66-3)) |
Boiling Point: | 271.9 °C at 760 mmHg |
Flash Point: | 94 °C |
PSA: | 29.43000 |
LogP: | 3.14400 |
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The Tricyclo[3.3.1.13,7]decane,2-chloro-2-nitroso-, with the CAS registry number of 33673-34-6, is also known as 2-Nitroso-2-chloroadamantane. Its molecular formula is C10H14ClNO and molecular weight is 199.677260. What's more, its IUPAC name is 2-Chloro-2-nitrosoadamantane. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties about the Tricyclo[3.3.1.13,7]decane,2-chloro-2-nitroso- are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 153.07; (6)ACD/BCF (pH 7.4): 153.07; (7)ACD/KOC (pH 5.5): 1275.13; (8)ACD/KOC (pH 7.4): 1275.13; (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: 1.735; (14)Molar Refractivity: 50.01 cm3; (15)Molar Volume: 124.6 cm3; (16)Surface Tension: 58.8 dyne/cm; (17)Density: 1.6 g/cm3; (18)Flash Point: 94 °C; (19)Enthalpy of Vaporization: 48.96 kJ/mol; (20)Boiling Point: 271.9 °C at 760 mmHg; (21)Vapour Pressure: 0.0105 mmHg at 25 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce Adamantan-2-one. This reaction needs solvent Diethyl ether. The reaction time is 10 min with reaction temperature of 0 °C. The yield is about 59 %.
You can still convert the following datas into molecular structure:
(1) SMILES: ClC3(N=O)C1CC2CC3CC(C1)C2
(2) InChI: InChI=1/C10H14ClNO/c11-10(12-13)8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2
(3) InChIKey: ZYQSPUNJUSBQMK-UHFFFAOYAI
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 400mg/kg (400mg/kg) | Pharmaceutical Chemistry Journal Vol. 10, Pg. 454, 1976. | |
mouse | LD50 | unreported | 400mg/kg (400mg/kg) | AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)" | Pharmaceutical Chemistry Journal Vol. 12, Pg. 227, 1978. |