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| CAS No.: | 5524-56-1 |
|---|---|
| Name: | ETHYL 4-METHYLBENZOYLFORMATE |
| Article Data: | 74 |
| Molecular Structure: | |
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| Formula: | C11H12O3 |
| Molecular Weight: | 192.214 |
| Synonyms: | Glyoxylicacid, p-tolyl-, ethyl ester (6CI,7CI,8CI);4-Methyl-a-oxobenzeneacetic acid ethyl ester;Ethyl (4-methylphenyl)glyoxylate;Ethyl 4-methylbenzoylformate;Ethyl p-tolylglyoxylate; |
| Density: | 1.106 g/cm3 |
| Boiling Point: | 291.4 °C at 760 mmHg |
| Flash Point: | 128.3 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 43.37000 |
| LogP: | 1.74080 |
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Specification
The Benzeneacetic acid,4-methyl-a-oxo-, ethyl ester, with the CAS registry number 5524-56-1, has the systematic name of ethyl (4-methylphenyl)(oxo)acetate. It belongs to the product categories of Esters; Phenyls & Phenyl-Het. And the molecular formula of this chemical is C11H12O3.
The physical properties of Benzeneacetic acid,4-methyl-a-oxo-, ethyl ester are as following: (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): 30.76; (6)ACD/BCF (pH 7.4): 30.76; (7)ACD/KOC (pH 5.5): 404.35; (8)ACD/KOC (pH 7.4): 404.35; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 52.14 cm3; (15)Molar Volume: 173.7 cm3; (16)Polarizability: 20.67×10-24cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 128.3 °C; (20)Enthalpy of Vaporization: 53.08 kJ/mol; (21)Boiling Point: 291.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00195 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. 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.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(cc1)C)C(=O)OCC
(2)InChI: InChI=1/C11H12O3/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
(3)InChIKey: ZGHJACPCSQNDGB-UHFFFAOYAQ