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| CAS No.: | 167678-46-8 |
|---|---|
| Name: | 3-ACETOXY-2-METHYLBENZOYL CHLORIDE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C10H9ClO3 |
| Molecular Weight: | 212.633 |
| Synonyms: | 3-(Chlorocarbonyl)-2-methylphenylacetate;Acetic acid3-chlorocarbonyl-2-methylphenyl ester; |
| EINECS: | 433-690-0 |
| Density: | 1.252 g/cm3 |
| Melting Point: | 31-35 °C |
| Boiling Point: | 295.6 °C at 760 mmHg |
| Flash Point: | 123.6 °C |
| Appearance: | light yellow oil |
| Hazard Symbols: | R34:Causes burns.; R43:May cause sensitization by skin contact.; |
| Risk Codes: | 24-43 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 |
| PSA: | 43.37000 |
| LogP: | 2.29930 |
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Specification
The systematic name of 3-Acetoxy-2-methylbenzoyl chloride is 3-(chlorocarbonyl)-2-methylphenyl acetate. With the CAS registry number 167678-46-8, it is also named as Benzoyl chloride,3-(acetyloxy)-2-methyl-. The product's categories are acidhalide, aromatics compounds and aromatics. It is moisture sensitive and should be stored in closed, cool, ventilated and dry place. In addition, it is light yellow oil, its molecular formula is C10H9ClO3 and molecular weight is 212.63.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.26 ; (2)#of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.26 ; (4)ACD/LogD (pH 7.4): 2.26 ; (5)ACD/BCF (pH 5.5): 30.55 ; (6)ACD/BCF (pH 7.4): 30.55 ; (7)ACD/KOC (pH 5.5): 402.3 ; (8)ACD/KOC (pH 7.4): 402.3 ; (9)H bond acceptors: 3 ; (10)H bond donors: 0 ; (11)Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.532 ; (13)Molar Refractivity: 52.66 cm3 ; (14)Molar Volume: 169.7 cm3 ; (15)Surface Tension: 41.2 dyne/cm ; (16)Density: 1.252 g/cm3 ; (17)Flash Point: 123.6 °C ; (18)Melting Point:31-35 °C; (19)Enthalpy of Vaporization: 53.53 kJ/mol ; (20)Boiling Point: 295.6 °C at 760 mmHg ; (21)Vapour Pressure: 0.00151 mmHg at 25 °C.
Uses of 3-Acetoxy-2-methylbenzoyl chloride: it can react with 4-amino-tetrahydro-furan-3-ol; hydrochloride to give acetic acid 3-(4-hydroxy-tetrahydro-furan-3-ylcarbamoyl)-2-methyl-phenyl ester.
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This reaction needs reagents NaHCO3, CH2Cl2 and H2O. The yield is 70 %.
When you are using this chemical, please be cautious about it as the following:
The product may cause burns and sensitization by skin contact. So when you use it, you should wear suitable protective clothing, gloves and eye/face protection. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). Moreover, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(Oc1cccc(c1C)C(Cl)=O)C;
(2)InChI:InChI=1/C10H9ClO3/c1-6-8(10(11)13)4-3-5-9(6)14-7(2)12/h3-5H,1-2H3;
(3)InChIKey:COLDUSGLGQXXEJ-UHFFFAOYAJ;
(4)Std. InChI:InChI=1S/C10H9ClO3/c1-6-8(10(11)13)4-3-5-9(6)14-7(2)12/h3-5H,1-2H3;
(5)Std. InChIKey:COLDUSGLGQXXEJ-UHFFFAOYSA-N.