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| CAS No.: | 5894-79-1 |
|---|---|
| Name: | METHYL A-FORMYLPHENYLACETATE |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C10H10O3 |
| Molecular Weight: | 178.188 |
| Synonyms: | Malonaldehydicacid, phenyl-, methyl ester (7CI,8CI);Methyl formylphenylacetate;Methyl a-formylbenzeneacetate; |
| EINECS: | 227-577-3 |
| Density: | 1.136 g/cm3 |
| Melting Point: | 104 °C |
| Boiling Point: | 262.3 °C at 760 mmHg |
| Flash Point: | 111.1 °C |
| PSA: | 43.37000 |
| LogP: | 1.14210 |
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- Total:23 Page 1 of 1 1
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Specification
This chemical is called Benzeneacetic acid, alpha-formyl-, methyl ester, and it can also be named as Methyl 3-oxo-2-phenylpropanoate. With the molecular formula of C10H10O3, its molecular weight is 178.18. The CAS registry number of this chemical is 5894-79-1.
Other characteristics of the Benzeneacetic acid, alpha-formyl-, methyl ester can be summarised as followings: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 21.93; (6)ACD/BCF (pH 7.4): 4.99; (7)ACD/KOC (pH 5.5): 313.32; (8)ACD/KOC (pH 7.4): 71.36; (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: 1.511; (14)Molar Refractivity: 47.03 cm3; (15)Molar Volume: 156.8 cm3; (16)Polarizability: 18.64×10-24cm3; (17)Surface Tension: 40.5 dyne/cm; (18)Density: 1.136 g/cm3; (19)Flash Point: 111.1 °C; (20)Enthalpy of Vaporization: 50 kJ/mol; (21)Boiling Point: 262.3 °C at 760 mmHg; (22)Vapour Pressure: 0.011 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)C(C=O)c1ccccc1
2.InChI: InChI=1/C10H10O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-7,9H,1H3
3.InChIKey: ORJFSDFCHJQCOH-UHFFFAOYAR