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| CAS No.: | 52629-46-6 |
|---|---|
| Name: | Mesity aceti acid |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C11H13ClO |
| Molecular Weight: | 196.677 |
| Synonyms: | Acetylchloride, mesityl- (6CI,7CI);(2,4,6-Trimethylphenyl)acetyl chloride;2,4,6-Trimethylbenzeneacetyl chloride;Mesitylacetic acid chloride;Mesitylacetyl chloride;Mesityleneacetyl chloride;a-Mesitylacetyl chloride; |
| EINECS: | 224-556-0 |
| Density: | 1.095 g/cm3 |
| Melting Point: | 167-168 °C |
| Boiling Point: | 282.041 °C at 760 mmHg |
| Flash Point: | 126.577 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 37.30000 |
| LogP: | 2.23890 |
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- Total:37 Page 1 of 1 1
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Specification
The Mesitylacetyl chloride with the cas number 52629-46-6 is also called Benzeneacetyl chloride,2,4,6-trimethyl-. The systematic name is (2,4,6-trimethylphenyl)acetyl chloride. Its molecular formula is C11H13ClO. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 329; (6)ACD/BCF (pH 7.4): 329; (7)ACD/KOC (pH 5.5): 2203; (8)ACD/KOC (pH 7.4): 2203; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 55.156 cm3; (15)Molar Volume: 179.581 cm3; (16)Polarizability: 21.865×10-24cm3; (17)Surface Tension: 36.14 dyne/cm; (18)Enthalpy of Vaporization: 52.088 kJ/mol; (19)Vapour Pressure: 0.003 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Cl)Cc1c(cc(cc1C)C)C
(2)InChI: InChI=1/C11H13ClO/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3
(3)InChIKey: NXCYVLQDRHQRHC-UHFFFAOYAU