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Name |
Benzenebutanoic acid,3,4-dichloro-g-oxo- |
EINECS | N/A |
CAS No. | 50597-19-8 | Density | 1.432 g/cm3 |
PSA | 54.37000 | LogP | 3.04090 |
Solubility | N/A | Melting Point |
166-167 °C(Solv: ethanol (64-17-5)) |
Formula | C10H8Cl2O3 | Boiling Point | 447.1 °C at 760 mmHg |
Molecular Weight | 247.078 | Flash Point | 224.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Propionicacid, 3-(3,4-dichlorobenzoyl)- (7CI);3-(3,4-Dichlorobenzoyl)propionic acid;NSC 152012; |
Article Data | 17 |
The CAS register number of Benzenebutanoic acid,3,4-dichloro-g-oxo- is 50597-19-8. It also can be called as 3-(3,4-Dichlorobenzoyl)propionic acid and the systematic name about this chemical is 4-(3,4-dichlorophenyl)-4-oxobutanoic acid. The molecular formula about this chemical is C10H8Cl2O3 and the molecular weight is 247.07.
Physical properties about Benzenebutanoic acid,3,4-dichloro-g-oxo- are: (1)ACD/LogP: 2.69; (2)ACD/LogD (pH 5.5): 1.47; (3)ACD/LogD (pH 7.4):; (4)ACD/BCF (pH 5.5): 3.93; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 41.71; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 43.37 Å2; (12)Index of Refraction: 1.573; (13)Molar Refractivity: 56.9 cm3; (14)Molar Volume: 172.5 cm3; (15)Polarizability: 22.55x10-24cm3; (16)Surface Tension: 53 dyne/cm; (17)Density: 1.432 g/cm3; (18)Flash Point: 224.2 °C; (19)Enthalpy of Vaporization: 74.33 kJ/mol; (20)Boiling Point: 447.1 °C at 760 mmHg; (21)Vapour Pressure: 8.9E-09 mmHg at 25 °C.
Preparation: this chemical can be prepared by succinic acid anhydride and 1,2-dichloro-benzene. This reaction will need reagent of AlCl3. The reaction time is 2.5 hours with reaction temperature of 60 °C. The yield is about 92%.
Uses of Benzenebutanoic acid,3,4-dichloro-g-oxo-: it can be used to produce 1-(3-chloro-4-morpholin-4-yl-phenyl)-4-morpholin-4-yl-butane-1,4-dione with morpholine. This reaction needs heating. The reaction time is 24 hours. The yield is about 58%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(C(=O)CCC(=O)O)cc1Cl
(2)InChI: InChI=1/C10H8Cl2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
(3)InChIKey: DPCXOOJTAKKWIC-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C10H8Cl2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
(5)Std. InChIKey: DPCXOOJTAKKWIC-UHFFFAOYSA-N