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| CAS No.: | 50606-97-8 |
|---|---|
| Name: | 4-OCTYLBENZOYL CHLORIDE |
| Article Data: | 15 |
| Molecular Structure: | |
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|
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| Formula: | C15H21ClO |
| Molecular Weight: | 252.784 |
| Synonyms: | 4-Octylbenzoylchloride;p-(n-Octyl)benzoyl chloride;p-Octylbenzoyl chloride; |
| EINECS: | 256-649-7 |
| Density: | 1.02 g/cm3 |
| Melting Point: | 0oC |
| Boiling Point: | 337.5 °C at 760 mmHg |
| Flash Point: | 158.6 °C |
| Appearance: | clear light yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-29 |
| Safety: | 45-36/37/39-26 |
| PSA: | 17.07000 |
| LogP: | 4.96860 |
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Specification
The Benzoyl chloride, 4-octyl-, with the CAS registry number of 50606-97-8, is also known as p-Octylbenzoyl chloride. Its EINECS registry number is 256-649-7. This chemical's molecular formula is C15H21ClO and molecular weight is 252.78. What's more, its IUPAC name is 4-Octylbenzoyl chloride. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.
Physical properties about Benzoyl chloride, 4-octyl- are: (1)ACD/LogP: 6.39; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.39; (4)ACD/LogD (pH 7.4): 6.39; (5)ACD/BCF (pH 5.5): 42232.2; (6)ACD/BCF (pH 7.4): 42232.2; (7)ACD/KOC (pH 5.5): 71222.74; (8)ACD/KOC (pH 7.4): 71222.74; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 73.84 cm3; (15)Molar Volume: 247.6 cm3; (16)Surface Tension: 35.9 dyne/cm; (17)Density: 1.02 g/cm3; (18)Flash Point: 158.6 °C; (19)Enthalpy of Vaporization: 58.07 kJ/mol; (20)Boiling Point: 337.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000105 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of Oxalyl dichloride with Octylbenzene. The reaction needs reagent AlCl3 and solvent CS2. The reaction time is 18 hours with reaction temperature of 0 °C. The yield is about 32 %.
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Uses of Benzoyl chloride, 4-octyl-: it is used to produce other chemicals. For example, it is used to produce N-Hydroxy-4-octyl-benzamide. This reaction needs reagents H2NOH•HCl, NaHCO3, H2O. Meanwhile, it needs solvent Diethyl ether. The yield is about 60 %.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause burns on contact. In addition, it liberates toxic gas when contact with water. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: ClC(=O)c1ccc(cc1)CCCCCCCC
(2) InChI: InChI=1/C15H21ClO/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3
(3) InChIKey: NEKGDYGTJYCIRI-UHFFFAOYAE