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CAS No.: | 77612-17-0 |
---|---|
Name: | CIS-2-BENZYLAMINOMETHYL-1-CYCLOHEXANOL HYDROCHLORIDE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C14H22ClNO |
Molecular Weight: | 219.327 |
Synonyms: | N-benzyl[(1S,2S)-2-hydroxycyclohexyl]methanaminium; |
Density: | 1.041±0.06 g/cm3(Predicted) |
Melting Point: | 167-170 °C |
Boiling Point: | 347.63 °C at 760 mmHg |
Flash Point: | 107.597 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 37/39-26 |
PSA: | 32.26000 |
LogP: | 3.52020 |
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The Cyclohexanol,2-[[(phenylmethyl)amino]methyl]-, cis- (9CI), with the CAS registry number 77612-17-0, has the systematic name of N-benzyl[(1S,2S)-2-hydroxycyclohexyl]methanaminium. And the molecular formula of the chemical is C14H22ClNO.
The characteristics of Cyclohexanol,2-[[(phenylmethyl)amino]methyl]-, cis- (9CI) are as followings: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 36.84 Å2; (7)Flash Point: 107.597 °C; (8)Enthalpy of Vaporization: 62.468 kJ/mol; (9)Boiling Point: 347.63 °C at 760 mmHg; (10)Vapour Pressure: 0 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O[C@H]2CCCC[C@H]2C[NH2+]Cc1ccccc1
(2)InChI: InChI=1/C14H21NO/c16-14-9-5-4-8-13(14)11-15-10-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/p+1/t13-,14-/m0/s1
(3)InChIKey: YJLQAIUYPBPBBG-IIMILBHIBY