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Cas Database |
| Name |
Valeryl chloride |
EINECS | 211-330-1 |
| CAS No. | 638-29-9 | Density | 1.008 g/cm3 |
| PSA | 17.07000 | LogP | 1.94200 |
| Solubility | decomposes in water | Melting Point |
-110 °C |
| Formula | C5H9ClO | Boiling Point | 128.4 °C at 760 mmHg |
| Molecular Weight | 120.579 | Flash Point | 32.8 °C |
| Transport Information | UN 2502 8/PG 2 | Appearance | clear colorless to light yellow liquid |
| Safety | 26-36/37/39-45 | Risk Codes | 10-20-35-34 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
Valerylchloride (6CI,7CI,8CI);Pentanoic acid chloride;n-Butanecarbonyl chloride;n-Pentanoyl chloride;Pentanoyl chloride; |
Article Data | 74 |
Valeryl chloride Synthetic route
| Conditions | Yield |
|---|---|
| With tert-butylhypochlorite; lead acetate; dibenzoyl peroxide In toluene at 20℃; for 0.666667h; | 92% |
| Conditions | Yield |
|---|---|
| With thionyl chloride | 70% |
| With tetrachlorosilane at 50 - 55℃; for 7h; | 63% |
| With thionyl chloride zuletzt bei 70-90grad; |
| Conditions | Yield |
|---|---|
| With phosphorus trichloride at 40 - 50℃; 4-5h; | A n/a B 67.5% |
| With phosphorus trichloride at 40 - 50℃; 4-5h; | A 14.2% B 48.7% |
- 383865-57-4
4-methoxy-7-morpholin-4-yl-benzothiazol-2-yl-amine
B
- 638-29-9
n-valeryl chloride
| Conditions | Yield |
|---|---|
| A 48% B n/a |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride Yield given. Multistep reaction; |
- 626-98-2, 13991-37-2, 16666-42-5
pent-2-enoic acid
- 638-29-9
n-valeryl chloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrogen; palladium on activated charcoal 2: oxalyl dichloride / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| With aluminium trichloride In dichloromethane for 15h; Ambient temperature; | 100% |
| (p-MeOC6H4)2BSbCl6 In dichloromethane for 24h; Ambient temperature; | 88% |
| With aluminium trichloride In tetrachloromethane at 0℃; for 2h; | 87% |
- 95-14-7
1,2,3-Benzotriazole
- 638-29-9
n-valeryl chloride
- 84298-28-2
1H-1,2,3-benzotriazol-1-yl(n-butyl)methanone
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 20℃; for 0.5h; Cooling; | 100% |
| With triethylamine In dichloromethane cooling; | 91% |
| at 80 - 100℃; for 0.25h; | 79% |
Valeryl chloride Consensus Reports
Valeryl chloride Standards and Recommendations
Valeryl chloride Specification
The Valeryl chloride, with the CAS registry number 638-29-9 and EINECS registry number 211-330-1, has the systematic name of pentanoyl chloride. And the molecular formula of this chemical is C5H9ClO. It is a kind of clear colorless to light yellow liquid which is sensitive to moisture, and it belongs to the following product categories: Acid chlorides; Acid Halides; Carbonyl Compounds; Organic Building Blocks.
The physical properties of Valeryl chloride are as following: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 21.33; (6)ACD/BCF (pH 7.4): 21.33; (7)ACD/KOC (pH 5.5): 311.1; (8)ACD/KOC (pH 7.4): 311.1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.417; (14)Molar Refractivity: 30.09 cm3; (15)Molar Volume: 119.5 cm3; (16)Polarizability: 11.92×10-24cm3; (17)Surface Tension: 27.8 dyne/cm; (18)Density: 1.008 g/cm3; (19)Flash Point: 32.8 °C; (20)Enthalpy of Vaporization: 36.62 kJ/mol; (21)Boiling Point: 128.4 °C at 760 mmHg; (22)Vapour Pressure: 10.6 mmHg at 25°C.
Preparation and uses of Valeryl chloride: It can be prepared by valeric acid and phosphorus trichloride. And it is usually used as acylating agent in organic synthesis. What's more, it is used as liquid crystal intermediate and medicine intermediate as well.
You should be cautious while dealing with this chemical. It is a kind of flammable chemical, and harmful by inhalation. It may also cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)CCCC
(2)InChI: InChI=1/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3
(3)InChIKey: XGISHOFUAFNYQF-UHFFFAOYAR
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