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| CAS No.: | 6613-44-1 |
|---|---|
| Name: | 3,5-Dimethylbenzoyl chloride |
| Article Data: | 73 |
| Molecular Structure: | |
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| Formula: | C9H9ClO |
| Molecular Weight: | 168.623 |
| Synonyms: | 3,5-Dimethylbenzoylchloride; |
| EINECS: | 413-010-9 |
| Density: | 1.136 g/cm3 |
| Boiling Point: | 251.3 °C at 760 mmHg |
| Flash Point: | 108.8 °C |
| Appearance: | achromatic lolor or fair yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-43 |
| Safety: | 26-36/37/39-45 |
| PSA: | 17.07000 |
| LogP: | 2.68240 |
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Specification
The 3,5-Dimethylbenzoyl chloride, with the cas registry number 6613-44-1, is a kind of colorless or light yellow liquid. This chemical is soluble in benzene and toluene, and its product categories are including pesticide intermediate; insecticide intermediate; fined chemistry.
The characteristics are as follows: (1)ACD/LogP: 3.13; (2)ACD/LogD (pH 5.5): 3.13; (3)ACD/LogD (pH 7.4): 3.13; (4)ACD/BCF (pH 5.5): 140.77; (5)ACD/BCF (pH 7.4): 140.77; (6)ACD/KOC (pH 5.5): 1200.94; (7)ACD/KOC (pH 7.4): 1200.94; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07; (11)Index of Refraction: 1.534; (12)Molar Refractivity: 46.14 cm3; (13)Molar Volume: 148.3 cm3; (14)Polarizability: 18.29×10-24 cm3; (15)Surface Tension: 37.1 dyne/cm; (16)Density: 1.136 g/cm3; (17)Flash Point: 108.8 °C; (18)Enthalpy of Vaporization: 48.86 kJ/mol; (19)Boiling Point: 251.3 °C at 760 mmHg; (20)Vapour Pressure: 0.0207 mmHg at 25°C; (21)Exact Mass: 168.034193; (22)MonoIsotopic Mass: 168.034193; (23)Topological Polar Surface Area: 17.1; (24)Heavy Atom Count: 11; (25)Complexity: 146.
Production method of 3,5-Dimethylbenzoyl chloride is as below: 3,5-dimethyl-benzoic acid could react to produce 3,5-Dimethylbenzoyl chloride, with the following condition: reagent: thionyl chloride.
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Use of 3,5-Dimethylbenzoyl chloride: 3,5-Dimethylbenzoyl chloride could react with 4,6-dimethyl-pyridin-2-ylamine to produce N-(4,6-dimethyl-pyridin-2-yl)-3,5-dimethyl-benzamide, with the following condition: reagent: triethylamine; solvent: 1,2-dichloro-ethane; reaction time: 3 hours; reaction temp.: 60 ℃; yield: 89%.
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As to its usage, it is widely used in many ways. It could be used as the intermediate of insecticide, such as hydrazide and Methoxyfenozidel; It could also used in pharmaceutic, organic.
When deal with this chemical, you should be very cautious. This is corrosive and may destroy living tissue on contact and then it may causes burns. Therefore, you should take the following instructions. Wear suitable protective clothing, gloves and eye/face protection. If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; And if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).
In addition, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: CC1=CC(=CC(=C1)C(=O)Cl)C
(2)InChI: InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
(3)InChIKey: ZJIOBDJEKDUUCI-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 2475mg/kg (2475mg/kg) | BEHAVIORAL: TREMOR | National Technical Information Service. Vol. OTS0556252, |