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| CAS No.: | 39098-75-4 |
|---|---|
| Name: | 3-Cyclohexylpropionyl chloride |
| Article Data: | 37 |
| Molecular Structure: | |
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|
|
| Formula: | C9H15ClO |
| Molecular Weight: | 174.671 |
| Synonyms: | Cyclohexanepropionylchloride (6CI);3-Cyclohexylpropanoyl chloride;3-Cyclohexylpropionic acidchloride;3-Cyclohexylpropionyl chloride; |
| EINECS: | 254-289-5 |
| Density: | 1.033 g/cm3 |
| Boiling Point: | 228.9 °C at 760 mmHg |
| Flash Point: | 95.9 °C |
| Appearance: | clear slightly yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 45-36/37/39-26 |
| PSA: | 17.07000 |
| LogP: | 3.11230 |
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Specification
The IUPAC name of 3-Cyclohexylpropionyl chloride is 3-Cyclohexylpropanoyl chloride. With the CAS registry number 39098-75-4, it is also named as Cyclohexylpropionyl chloride. The product is clear slightly yellow liquid, which should be stored in closed, cool and dry place. In addition, its molecular formula is C9H15ClO and its molecular weight is 174.67.
The other characteristics of 3-Cyclohexylpropionyl chloride can be summarized as: (1)EINECS: 254-289-5; (2)ACD/LogP: 3.58; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.58; (5)ACD/LogD (pH 7.4): 3.58; (6)ACD/BCF (pH 5.5): 309.34; (7)ACD/BCF (pH 7.4): 309.34; (8)ACD/KOC (pH 5.5): 2109.89; (9)ACD/KOC (pH 7.4): 2109.89; (10)H bond acceptors: 1; (11)H bond donors: 0; (12)Freely Rotating Bonds: 3; (13)Polar Surface Area: 17.07 Å2; (14)Index of Refraction: 1.462; (15)Molar Refractivity: 46.5 cm3; (16)Molar Volume: 169 cm3; (17)Polarizability: 18.43×10-24cm3; (18)Surface Tension: 33.8 dyne/cm; (19)Density: 1.033 g/cm3; (20)Flash Point: 95.9 °C; (21)Enthalpy of Vaporization: 46.55 kJ/mol; (22)Boiling Point: 228.9 °C at 760 mmHg; (23)Vapour Pressure: 0.0716 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: 3-Cyclohexylpropionyl chloride may cause burns. Please wear suitable protective clothing, gloves and eye/face protection. Furthermore, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES:ClC(=O)CCC1CCCCC1
(2)InChI:InChI=1/C9H15ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2
(3)InChIKey:JUADTOTVJUYCRQ-UHFFFAOYAQ
(4)Std. InChI:InChI=1S/C9H15ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2
(5)Std. InChIKey:JUADTOTVJUYCRQ-UHFFFAOYSA-N