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| CAS No.: | 50606-95-6 |
|---|---|
| Name: | 4-N-HEXYLBENZOYL CHLORIDE |
| Article Data: | 17 |
| Molecular Structure: | |
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|
|
| Formula: | C13H17ClO |
| Molecular Weight: | 224.73 |
| Synonyms: | 4-Hexylbenzoylchloride;p-(n-Hexyl)benzoyl chloride;p-Hexylbenzoyl chloride;4-Hexylbenzoyl chloride; |
| EINECS: | 256-647-6 |
| Density: | 1.046 g/cm3 |
| Boiling Point: | 305.2 °C at 760 mmHg |
| Flash Point: | 140 °C |
| Appearance: | clear yellow to light brown liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3265 |
| PSA: | 17.07000 |
| LogP: | 4.18840 |
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- Total:16 Page 1 of 1 1
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Specification
The Benzoyl chloride,4-hexyl-, with the CAS registry number 50606-95-6, is also known as 4-Hexylbenzoyl chloride. It belongs to the product categories of Aromatic Halides (substituted); Acid Halides; Carbonyl Compounds; Organic Building Blocks. Its EINECS number is 256-647-6. This chemical's molecular formula is C13H17ClO and molecular weight is 224.73. What's more, its IUPAC name is 4-hexylbenzoyl chloride.
Physical properties of Benzoyl chloride,4-hexyl- are: (1)ACD/LogP: 5.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.33; (4)ACD/BCF (pH 5.5): 6576.45; (5)ACD/KOC (pH 5.5): 18815.25; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 17.07 Å2; (10)Index of Refraction: 1.513; (11)Molar Refractivity: 64.57 cm3; (12)Molar Volume: 214.6 cm3; (13)Polarizability: 25.6×10-24cm3; (14)Surface Tension: 36.2 dyne/cm; (15)Density: 1.046 g/cm3; (16)Flash Point: 140 °C; (17)nthalpy of Vaporization: 54.56 kJ/mol; (18)Boiling Point: 305.2 °C at 760 mmHg; (19)Vapour Pressure: 0.000835 mmHg at 25°C.
Uses of Benzoyl chloride,4-hexyl-e: it can be used to produce 1-(4-hexyl-phenyl)-3-trimethylsilanyl-propynone at the temperature of 0 - 25 °C. It will need reagent AlCl3 and solvent CH2Cl2. It's a reaction of Friedel-Crafts acylation. The yield is about 90%.
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When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCC1=CC=C(C=C1)C(=O)Cl
(2)InChI: InChI=1S/C13H17ClO/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3
(3)InChIKey: XRAHLPNMIIAEPP-UHFFFAOYSA-N