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4,4'-Dichlorobutyrophenone

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Name

4,4'-Dichlorobutyrophenone

EINECS 255-123-4
CAS No. 40877-09-6 Density 1.224 g/cm3
PSA 17.07000 LogP 3.54170
Solubility N/A Melting Point 29-30 °C
Formula C10H10Cl2O Boiling Point 333.8 °C at 760 mmHg
Molecular Weight 217.095 Flash Point 140.7 °C
Transport Information N/A Appearance clear yellow to brown liquid after melting
Safety 24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 40877-09-6 (4,4'-DICHLOROBUTYROPHENONE) Hazard Symbols N/A
Synonyms

Butyrophenone,4,4'-dichloro- (6CI,7CI);4,4'-Dichlorobutyrophenone;4-Chloro-1-(4-chlorophenyl)-1-butanone;4-Chlorophenyl 3-chloropropyl ketone;

Article Data 19

4,4'-Dichlorobutyrophenone Specification

The CAS register number of 4,4'-Dichlorobutyrophenone is 40877-09-6. It also can be called as 1-Butanone,4-chloro-1-(4-chlorophenyl)- and the IUPAC name about this chemical is 4-chloro-1-(4-chlorophenyl)butan-1-one. The molecular formula about this chemical is C10H10Cl2O and the molecular weight is 217.09. This chemical is irritating to eyes, respiratory system and skin. When you are using it, please avoid contact with skin and eyes.

Physical properties about 4,4'-Dichlorobutyrophenone are: (1)ACD/LogP: 3.32; (2)ACD/LogD (pH 5.5): 3.32; (3)ACD/LogD (pH 7.4): 3.32; (4)ACD/BCF (pH 5.5): 194.73; (5)ACD/BCF (pH 7.4): 194.73; (6)ACD/KOC (pH 5.5): 1514.91; (7)ACD/KOC (pH 7.4): 1514.91; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 17.07Å2; (11)Index of Refraction: 1.536; (12)Molar Refractivity: 55.29 cm3; (13)Molar Volume: 177.3 cm3; (14)Polarizability: 21.91x10-24cm3; (15)Surface Tension: 40.1 dyne/cm; (16)Flash Point: 140.7 °C; (17)Enthalpy of Vaporization: 57.67 kJ/mol; (18)Boiling Point: 333.8 °C at 760 mmHg; (19)Vapour Pressure: 0.000133 mmHg at 25°C.

Preparation: this chemical can be prepared by chlorobenzene and 4-chloro-butyryl chloride. This reaction will need reagent AlCl3. The reaction time is 1 hour(s) with reaction temperature of 20 °C. The yield is about 72%.

Uses of 4,4'-Dichlorobutyrophenone: it can be used to produce 3-(4-chloro-phenyl)-1-phenyl-1,4,5,6-tetrahydro-pyridazine with phenylhydrazine at heating. This reaction will need solvent ethanol with reaction time of 3 hours. The yield is about 63.5%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(Cl)cc1)CCCCl
(2)InChI: InChI=1/C10H10Cl2O/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
(3)InChIKey: UKCHLVFIVJBCKE-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C10H10Cl2O/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
(5)Std. InChIKey: UKCHLVFIVJBCKE-UHFFFAOYSA-N

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