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CAS No.: | 5395-79-9 |
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Name: | 4-CHLORO-4'-METHYLBENZOPHENONE |
Article Data: | 64 |
Molecular Structure: | |
Formula: | C14H11ClO |
Molecular Weight: | 230.694 |
Synonyms: | Benzophenone,4-chloro-4'-methyl- (6CI,7CI,8CI);(4-Chlorophenyl)(4-methylphenyl)methanone;4-Chloro-4'-methylbenzophenone;4-Chlorophenyl 4-methylphenyl ketone;NSC 29; |
Density: | 1.178 g/cm3 |
Melting Point: | 128.5-129 °C |
Boiling Point: | 364.5 °C at 760 mmHg |
Flash Point: | 197.3 °C |
PSA: | 17.07000 |
LogP: | 3.87940 |
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The CAS registry number of Methanone,(4-chlorophenyl)(4-methylphenyl)- is 5395-79-9. The IUPAC name is (4-chlorophenyl)-(4-methylphenyl)methanone. In addition, the molecular formula is C14H11ClO and the molecular weight is 230.69. It belongs to the class of Drug/Therapeutic Agent and should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 4.36; (2)ACD/LogD (pH 5.5): 4.36; (3)ACD/LogD (pH 7.4): 4.36; (4)ACD/BCF (pH 5.5): 1216.03; (5)ACD/BCF (pH 7.4): 1216.03; (6)ACD/KOC (pH 5.5): 5620.85; (7)ACD/KOC (pH 7.4): 5620.85; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.586; (12)Molar Refractivity: 65.76 cm3; (13)Molar Volume: 195.7 cm3; (14)Polarizability: 26.07 ×10-24cm3; (15)Surface Tension: 42.6 dyne/cm; (16)Density: 1.178 g/cm3; (17)Flash Point: 197.3 °C; (18)Enthalpy of Vaporization: 61.07 kJ/mol; (19)Boiling Point: 364.5 °C at 760 mmHg; (20)Vapour Pressure: 1.68E-05 mmHg at 25°C.
Preparation of Methanone,(4-chlorophenyl)(4-methylphenyl)-: it can be prepared by 4-chloro-benzoyl chloride and methylbenzene. This reaction will need reagent AlCl3 and solvent chlorobenzene.
Uses of Methanone,(4-chlorophenyl)(4-methylphenyl)-: it can be used to get 4-(4-chlorobenzoyl)benzyl bromide. This reaction will need reagents dibenzoyl peroxide and NBS, and solvent CCl4. The reaction time is 2 hours by heating. The yield is about 62.9%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(Cl)cc1)c2ccc(cc2)C
(2)InChI: InChI=1/C14H11ClO/c1-10-2-4-11(5-3-10)14(16)12-6-8-13(15)9-7-12/h2-9H,1H3
(3)InChIKey: MRIBPIAKCVDXLY-UHFFFAOYAI
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 470mg/kg (470mg/kg) | Russian Pharmacology and Toxicology Vol. 48, Pg. 143, 1985. |