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CAS No.: | 10557-21-8 |
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Name: | 1-(4-Chlorophenyl)-1,2-propandione |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C9H7ClO2 |
Molecular Weight: | 182.606 |
Synonyms: | 1,2-Propanedione,1-(p-chlorophenyl)- (6CI,7CI,8CI);1-(4-Chlorophenyl)-1,2-propanedione;1-(p-Chlorophenyl)-1,2-propanedione; |
Density: | 1.246 g/cm3 |
Melting Point: | 30-32 °C |
Boiling Point: | 276.7 °C at 760 mmHg |
Flash Point: | 115 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 34.14000 |
LogP: | 2.11170 |
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The 1-(4-Chlorophenyl)-1,2-propandione is an organic compound with the formula C9H7ClO2. The systematic name of this chemical is 1-(4-chlorophenyl)propane-1,2-dione. With the CAS registry number 10557-21-8, it is also named as 1,2-Propanedione, 1-(4-chlorophenyl)-.
Physical properties about 1-(4-Chlorophenyl)-1,2-propandione are: (1)ACD/LogP: 1.58; (2)ACD/LogD (pH 5.5): 1.58; (3)ACD/LogD (pH 7.4): 1.58; (4)ACD/BCF (pH 5.5): 9.37; (5)ACD/BCF (pH 7.4): 9.37; (6)ACD/KOC (pH 5.5): 172.72; (7)ACD/KOC (pH 7.4): 172.72; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 34.14 Å2; (11)Index of Refraction: 1.538; (12)Molar Refractivity: 45.83 cm3; (13)Molar Volume: 146.5 cm3; (14)Polarizability: 18.17×10-24cm3; (15)Surface Tension: 42 dyne/cm; (16)Density: 1.246 g/cm3; (17)Flash Point: 115 °C; (18)Enthalpy of Vaporization: 51.52 kJ/mol; (19)Boiling Point: 276.7 °C at 760 mmHg; (20)Vapour Pressure: 0.00474 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(4-chloro-phenyl)-2,2-dimethoxy-propan-1-one. This reaction will need reagent aq. sulfuric acid by heating. The yield is about 86%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(Cl)cc1)C(=O)C
(2)InChI: InChI=1/C9H7ClO2/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5H,1H3
(3)InChIKey: HOZREFFNUJAHQP-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C9H7ClO2/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5H,1H3
(5)Std. InChIKey: HOZREFFNUJAHQP-UHFFFAOYSA-N