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| CAS No.: | 20201-26-7 |
|---|---|
| Name: | Ethyl 4-bromobenzoylformate |
| Molecular Structure: | |
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| Formula: | C10H9BrO3 |
| Molecular Weight: | 257.084 |
| Synonyms: | Glyoxylicacid, (p-bromophenyl)-, ethyl ester (6CI,7CI,8CI);Ethyl(4-bromophenyl)glyoxylate;Ethyl 2-(4-bromophenyl)-2-oxoacetate;Ethyl p-bromophenylglyoxylate;Ethyl 4-bromobenzoylformate; |
| Density: | 1.48 g/cm3 |
| Boiling Point: | 322.284 °C at 760 mmHg |
| Flash Point: | 148.712 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 43.37000 |
| LogP: | 2.19490 |
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Specification
1.Introduction of Ethyl 4-bromobenzoylformate
The systematic name of Ethyl 4-bromobenzoylformate is ethyl (4-bromophenyl)(oxo)acetate. With the CAS registry number 20201-26-7, it is also named as Ethyl 2-(4-bromophenyl)-2-oxoacetate. In addition, its molecular formula is C10H9BrO3 and its molecular weight is 257.08.
2.Properties of Ethyl 4-bromobenzoylformate
(1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 71; (6)ACD/BCF (pH 7.4): 71; (7)ACD/KOC (pH 5.5): 738; (8)ACD/KOC (pH 7.4): 738; (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: 1.546; (14)Molar Refractivity: 55.012 cm3; (15)Molar Volume: 173.644 cm3; (16)Polarizability: 21.808×10-24cm3; (17)Surface Tension: 44.012 dyne/cm; (18)Density: 1.48 g/cm3; (19)Flash Point: 148.712 °C; (20)Enthalpy of Vaporization: 56.412 kJ/mol; (21)Boiling Point: 322.284 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
3.Structure descriptors of Ethyl 4-bromobenzoylformate
(1)SMILES: O=C(c1ccc(Br)cc1)C(=O)OCC
(2)InChI: InChI=1/C10H9BrO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
(3)InChIKey: SFOMTBBEDGCTHQ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C10H9BrO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
(5)Std. InChIKey: SFOMTBBEDGCTHQ-UHFFFAOYSA-N