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CAS No.: | 71172-45-7 |
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Name: | 1-CYANOCYCLOHEPTYL ACETATE |
Molecular Structure: | |
Formula: | C10H15NO2 |
Molecular Weight: | 181.23 |
Synonyms: | Cycloheptanecarbonitrile,1-hydroxy-, acetate (6CI);1-Cyanocycloheptyl acetate;BRN 3253210;AC1L1AR4;1-Hydroxycycloheptanecarbonitrile acetate;Cycloheptanecarbonitrile, 1-hydroxy-, acetate;AC1L1AR4;CID51257; |
Density: | 1.04 g/cm3 |
Boiling Point: | 265.6 °C at 760 mmHg |
Flash Point: | 129.3 °C |
PSA: | 50.09000 |
LogP: | 2.16608 |
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The Cycloheptanecarbonitrile,1-(acetyloxy)- with CAS registry number of 71172-45-7 is also known as 1-Hydroxycycloheptanecarbonitrile acetate. The IUPAC name is (1-Cyanocycloheptyl) acetate. In addition, the formula is C10H15NO2 and the molecular weight is 181.23.
Physical properties about Cycloheptanecarbonitrile,1-(acetyloxy)- are: (1)ACD/LogP: 1.75 ; (2)ACD/LogD (pH 5.5): 1.75; (3)ACD/LogD (pH 7.4): 1.75; (4)ACD/BCF (pH 5.5): 12.68; (5)ACD/BCF (pH 7.4): 12.68; (6)ACD/KOC (pH 5.5): 214.36; (7)ACD/KOC (pH 7.4): 214.36; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 50.09Å2; (11)Index of Refraction: 1.468; (12)Molar Refractivity: 48.11 cm3; (13)Molar Volume: 172.9 cm3; (14)Polarizability: 19.07×10-24cm3; (15)Surface Tension: 39 dyne/cm; (16)Density: 1.04 g/cm3; (17)Flash Point: 129.3 °C; (18)Enthalpy of Vaporization: 50.36 kJ/mol; (19)Boiling Point: 265.6 °C at 760 mmHg; (20)Vapour Pressure: 0.00905 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)OC1(CCCCCC1)C#N
2. InChI: InChI=1S/C10H15NO2/c1-9(12)13-10(8-11)6-4-2-3-5-7-10/h2-7H2,1H3
3. InChIKey: CDDMHDQXVZILGM-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 32mg/kg (32mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04224, |