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| CAS No.: | 36330-86-6 |
|---|---|
| Name: | 4-OXO-4-(4-PHENOXYPHENYL)BUTYRIC ACID |
| Molecular Structure: | |
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| Formula: | C16H14O4 |
| Molecular Weight: | 270.285 |
| Synonyms: | Propionicacid, 3-(p-phenoxybenzoyl)- (6CI,7CI);3-(p-Phenoxybenzoyl)propionic acid;4-Oxo-4-(4-phenoxyphenyl)butanoic acid;4-Oxo-4-(4-phenoxyphenyl)butyric acid;NSC 61851;3-(4-Phenoxybenzoyl)propanoic acid; |
| Density: | 1.233 g/cm3 |
| Boiling Point: | 476.6 °C at 760 mmHg |
| Flash Point: | 179.4 °C |
| PSA: | 63.60000 |
| LogP: | 3.52640 |
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Specification
The CAS register number of Benzenebutanoic acid, g-oxo-4-phenoxy- is 36330-86-6. It also can be called as 3-(4-Phenoxybenzoyl)propanoic acid and the systematic name about this chemical is 4-oxo-4-(4-phenoxyphenyl)butanoic acid. The molecular formula about this chemical is C16H14O4 and the molecular weight is 270.28.
Physical properties about Benzenebutanoic acid, g-oxo-4-phenoxy- are: (1)ACD/LogP: 3.53; (2)ACD/LogD (pH 5.5): 2.52; (3)ACD/LogD (pH 7.4): 0.71; (4)ACD/BCF (pH 5.5): 27.44; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 191.89; (7)ACD/KOC (pH 7.4): 3.02; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 52.6 Å2; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 73.55 cm3; (14)Molar Volume: 219.1 cm3; (15)Polarizability: 29.15x10-24cm3; (16)Surface Tension: 50.7 dyne/cm; (17)Density: 1.233 g/cm3; (18)Flash Point: 179.4 °C; (19)Enthalpy of Vaporization: 77.99 kJ/mol; (20)Boiling Point: 476.6 °C at 760 mmHg; (21)Vapour Pressure: 6.84E-10 mmHg at 25 °C.
Preparation: this chemical can be prepared by succinic acid anhydride and diphenyl ether. This reaction will need reagent of AlCl3 and solvent of benzene. The reaction time is 3 hours and it needs heating. The yield is about 90%.
Uses of Benzenebutanoic acid, g-oxo-4-phenoxy-: it can be used to produce 4-(4-phenoxy-phenyl)-butyric acid. This reaction will need reagents of sodium hydroxide, diethylene glycol, hydrazine hydrate. The reaction temperature is 200 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)c2ccc(Oc1ccccc1)cc2
(2)InChI: InChI=1/C16H14O4/c17-15(10-11-16(18)19)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,19)
(3)InChIKey: MXDIUFKCBZTRIM-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C16H14O4/c17-15(10-11-16(18)19)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,19)
(5)Std. InChIKey: MXDIUFKCBZTRIM-UHFFFAOYSA-N