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| CAS No.: | 37107-50-9 |
|---|---|
| Name: | CYCLOHEXYLIDENECYANOACETIC ACID |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C9H11NO2 |
| Molecular Weight: | 165.192 |
| Synonyms: | Aceticacid, cyanocyclohexylidene- (9CI);D1,a-Cyclohexaneacetic acid, a-cyano- (6CI);Cyclohexylidenecyanoacetic acid;NSC 124616;cyano(cyclohexylidene)acetic acid;2-cyano-2-cyclohexylideneacetic acid;Acetic acid, cyanocyclohexylidene-;acetic acid, 2-cyano-2-cyclohexylidene-; |
| EINECS: | 253-351-9 |
| Density: | 1.211 g/cm3 |
| Melting Point: | 107-109°C |
| Boiling Point: | 353.9 °C at 760 mmHg |
| Flash Point: | 167.8 °C |
| Hazard Symbols: | R22:Harmful if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3276 |
| PSA: | 61.09000 |
| LogP: | 1.85528 |
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Specification
The Acetic acid,2-cyano-2-cyclohexylidene-, with the CAS registry number 37107-50-9 and EINECS registry number 253-351-9, has the systematic name of cyano(cyclohexylidene)acetic acid. It is also called 2-cyano-2-cyclohexylideneacetic acid. And the molecular formula of the chemical is C9H11NO2.
The characteristics of Acetic acid,2-cyano-2-cyclohexylidene- are as followings: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): -0.96; (5)ACD/BCF (pH 5.5): 1.22; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.36; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 42.62 cm3; (15)Molar Volume: 136.3 cm3; (16)Polarizability: 16.89×10-24cm3; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.211 g/cm3; (19)Flash Point: 167.8 °C; (20)Enthalpy of Vaporization: 65.79 kJ/mol; (21)Boiling Point: 353.9 °C at 760 mmHg; (22)Vapour Pressure: 5.84E-06 mmHg at 25°C.
Preparation of Acetic acid,2-cyano-2-cyclohexylidene-: This chemical can be prepared by cyclohexanone and cyanoacetic acid. The reaction will need reagent hexylamine, and catalyst benzene. The temperature 6 hours, and the yield is about 88%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, 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(O)C(\C#N)=C1/CCCCC1
(2)InChI: InChI=1/C9H11NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5H2,(H,11,12)
(3)InChIKey: KMAMEGWTNNOKOE-UHFFFAOYAQ