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| CAS No.: | 19781-62-5 |
|---|---|
| Name: | TRANS-4-ETHYLCYCLOHEXANOL |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C7H5BrN2S2 |
| Molecular Weight: | 128.214 |
| Synonyms: | trans-4-Ethylcyclohexanol;AI3-37925; |
| EINECS: | 224-878-1 |
| Density: | 0.909 g/cm3 |
| Boiling Point: | 185.7 °C at 760 mmHg |
| Flash Point: | 77.8 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 20.23000 |
| LogP: | 1.94750 |
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- Total:13 Page 1 of 1 1
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Specification
The Cyclohexanol, 4-ethyl-,trans-, with the CAS registry number 19781-62-5, is also known as AI3-37925. This chemical's molecular formula is C7H5BrN2S2 and molecular weight is 269.34. What's more, its systematic name is trans-4-Ethylcyclohexanol.
Physical properties of Cyclohexanol, 4-ethyl-,trans- are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 36.88; (6)ACD/BCF (pH 7.4): 36.88; (7)ACD/KOC (pH 5.5): 460.37; (8)ACD/KOC (pH 7.4): 460.37; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 38.58 cm3; (15)Molar Volume: 141 cm3; (16)Polarizability: 15.29×10-24 cm3; (17)Surface Tension: 30.3 dyne/cm; (18)Density: 0.909 g/cm3; (19)Flash Point: 77.8 °C; (20)Enthalpy of Vaporization: 49.1 kJ/mol; (21)Boiling Point: 185.7 °C at 760 mmHg; (22)Vapour Pressure: 0.194 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC[C@H]1CC[C@H](O)CC1
(2)InChI: InChI=1/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3/t7-,8-
(3)InChIKey: RVTKUJWGFBADIN-ZKCHVHJHBK
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05180, |