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| CAS No.: | 79-30-1 |
|---|---|
| Name: | Isobutyryl chloride |
| Article Data: | 87 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H7ClO |
| Molecular Weight: | 106.552 |
| Synonyms: | alpha-Methylpropionyl chloride;2-Methylpropionyl chloride;Isobutyryl chloride [UN2395] [Flammable liquid];Isobutyroyl chloride;Chloro isopropyl ketone;Propanoyl chloride, 2-methyl-;Dimethylacetyl chloride;Isobutyric acid chloride;2-Methylprop-anoyl chloride;α-Methylpropionyl chloride; |
| EINECS: | 201-194-1 |
| Density: | 1.03 g/cm3 |
| Melting Point: | -90 °C |
| Boiling Point: | 90.9 °C at 760 mmHg |
| Flash Point: | 1.1 °C |
| Solubility: | soluble in ether |
| Appearance: | Colorless liquid |
| Hazard Symbols: |
 F, C, T
|
| Risk Codes: | 11-35-23 |
| Safety: | 16-23-26-36-45-36/37/39-28A |
| Transport Information: | UN 2395 3/PG 2 |
| PSA: | 17.07000 |
| LogP: | 1.40780 |
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| Conditions | Yield |
|---|---|
| With phosphorus trichloride at 45 - 55℃; for 6h; | 99.6% |
| With trichloroacetonitrile; triphenylphosphine In dichloromethane at 30℃; Temperature; Inert atmosphere; | 99.76% |
| Stage #1: isobutyric Acid With phosphorus trichloride at 60℃; for 2h; Stage #2: With hydrogenchloride for 0.3h; Temperature; | 97.5% |
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2-(5-amino-2-ethoxyphenyl)-pyrido[3,2-d]pyrimidin-4(3H)-one
B
- 79-30-1
isobutyryl chloride
| Conditions | Yield |
|---|---|
| A 80% B n/a |
- 16883-61-7
trimethylsilyl isobutyrate
- 4353-77-9
chlorosulfonate de trimethylsilyle
A
- 89056-04-2
2-Methyl-2-(trimethylsiloxysulfonyl)-propansaeure-trimethylsilylester
B
- 79-30-1
isobutyryl chloride
| Conditions | Yield |
|---|---|
| In 1,2-dichloro-ethane for 12h; Heating; | A 61% B n/a |
- 383865-57-4
4-methoxy-7-morpholin-4-yl-benzothiazol-2-yl-amine
B
- 79-30-1
isobutyryl chloride
| Conditions | Yield |
|---|---|
| A 8% B n/a |
| Conditions | Yield |
|---|---|
| durch Destillation; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; dichloromethane; chlorine |
| Conditions | Yield |
|---|---|
| aluminium trichloride; Pd(Ph3)3(Cl)(COCH3)+AlCl3 In chloroform-d1 at 50℃; for 168h; Product distribution; variation of calyst; |
- 35586-36-8
isobutyryl radical
- 79-30-1
isobutyryl chloride
| Conditions | Yield |
|---|---|
| With tetrachloromethane In hexane at 22.9℃; Rate constant; |
- 79-30-1
isobutyryl chloride
| Conditions | Yield |
|---|---|
| With trichlorophosphate |
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Specification
The Isobutyryl Chloride with CAS registry number of 79-30-1 is also known as Propanoyl chloride, 2-methyl-. The IUPAC name is 2-Methylpropanoyl chloride. It belongs to product categories of Organics; Biochemistry; Nucleosides, Nucleotides & Related Reagents; Protecting Agents for Hydroxyl and Amino Groups; Protecting Agents, Phosphorylating Agents & Condensing Agents; Acid Halides; Carbonyl Compounds; Organic Building Blocks. Its EINECS registry number is 201-194-1. In addition, the formula is C4H7ClO and the molecular weight is 106.55. This chemical is a colorless liquid and should be sealed in a dry place.
Physical properties about Isobutyryl Chloride are: (1)ACD/LogP: 1.34; (2)ACD/LogD (pH 5.5): 1.34; (3)ACD/LogD (pH 7.4): 1.34; (4)ACD/BCF (pH 5.5): 6.1; (5)ACD/BCF (pH 7.4): 6.1; (6)ACD/KOC (pH 5.5): 126.99; (7)ACD/KOC (pH 7.4): 126.99; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.406; (11)Molar Refractivity: 25.41 cm3; (12)Molar Volume: 103.4 cm3; (13)Surface Tension: 25.3 dyne/cm; (14)Density: 1.03 g/cm3; (15)Flash Point: 1.1 °C; (16)Enthalpy of Vaporization: 33.08 kJ/mol; (17)Boiling Point: 90.9 °C at 760 mmHg; (18)Vapour Pressure: 55.2 mmHg at 25 °C.
Preparation of Isobutyryl Chloride: it is prepared by reaction of isobutyric acid with thionyl chloride. Firstly, isobutyric acid is dropped into thionyl chloride under stirring. Secondly, the reaction mixture is heated to 80 °C for 30 minutes. At last, the mixture is distilled and product is obtained by collecting fraction of 92 °C.
Uses of Isobutyryl Chloride: it is used as intermediates in organic synthesis. It is used to produce 2-methyl-1-thiophen-2-yl-propan-1-one by reaction with thiophene. The reaction needs reagent tin(IV) chloride and the yield is about 75%.
When you are using this chemical, please be cautious about it. As a chemical, it is highly flammable and toxic by inhalation. Besides, it may cause severe burns. During using it, wear suitable protective clothing, gloves and eye/face protection. Keep away from sources of ignition and Do not breathe gas/fumes/vapour/spray. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If accident happens or you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)C(=O)Cl;
2. InChI: InChI=1S/C4H7ClO/c1-3(2)4(5)6/h3H,1-2H3;
3. InChIKey: DGMOBVGABMBZSB-UHFFFAOYSA-N;
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LCLo | inhalation | 11600mg/m3/6H (11600mg/m3) | LUNGS, THORAX, OR RESPIRATION: "FIBROSIS, FOCAL (PNEUMOCONIOSIS)" SKIN AND APPENDAGES (SKIN): HAIR: OTHER LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA | National Technical Information Service. Vol. OTS0555053, |