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| CAS No.: | 635-84-7 |
|---|---|
| Name: | 4-Phenylphenacyl chloride |
| Molecular Structure: | |
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| Formula: | C14H11ClO |
| Molecular Weight: | 230.694 |
| Synonyms: | Acetophenone,2-chloro-4'-phenyl- (6CI,7CI);2-Chloro-4'-phenylacetophenone;4-(2-Chloroacetyl)biphenyl;4-(Chloroacetyl)biphenyl;4-Phenylphenacylchloride;NSC 41668;p-Phenylphenacyl chloride;4-Phenyl-2'-chloroacetophenone; |
| Density: | 1.167 g/cm3 |
| Melting Point: | 126 °C |
| Boiling Point: | 366.1 °C at 760 mmHg |
| Flash Point: | 197.9 °C |
| Appearance: | Yellow liquid |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 17.07000 |
| LogP: | 3.77510 |
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Specification
The IUPAC name of Ethanone,1-[1,1'-biphenyl]-4-yl-2-chloro- is 2-chloro-1-(4-phenylphenyl)ethanone. With the CAS registry number 635-84-7, it is also named as p-Phenylphenacyl chloride. Besides, it is yellow liquid, which should be stored in a sealed container in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C14H11ClO and molecular weight is 230.69.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.69; (4)ACD/LogD (pH 7.4): 3.69; (5)ACD/BCF (pH 5.5): 377.71; (6)ACD/BCF (pH 7.4): 377.71; (7)ACD/KOC (pH 5.5): 2434.07; (8)ACD/KOC (pH 7.4): 2434.07; (9)H bond acceptors: 1; (10)H bond donors: 0; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 65.72 cm3; (15)Molar Volume: 197.6 cm3; (16)Surface Tension: 42.3 dyne/cm; (17)Density: 1.167 g/cm3; (18)Flash Point: 197.9 °C; (19)Melting Point: 126 °C; (20)Enthalpy of Vaporization: 61.25 kJ/mol; (21)Boiling Point: 366.1 °C at 760 mmHg; (22)Vapour Pressure: 1.49E-05 mmHg at 25 °C.
Preparation of Ethanone,1-[1,1'-biphenyl]-4-yl-2-chloro-: this chemical can be prepared by Chloroacetyl chloride and Biphenyl.
This reaction needs AlCl3 and CS2 at room temperature. The reaction time is 30 min. The yield is 92.8 %.
Uses of Ethanone,1-[1,1'-biphenyl]-4-yl-2-chloro-: it can react with 6-Propyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one to get 2-(4-Phenylbenzoylmethylthio)-6-propylpyrimidin-4(1H)-one.
This reaction needs 2M aq. NaOH and Ethanol by heating for 20 min. The yield is 78 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye / face protection when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:ClCC(=O)c2ccc(c1ccccc1)cc2
(2)InChI:InChI=1/C14H11ClO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
(3)InChIKey:IQEIGQFNDLINOT-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C14H11ClO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
(5)Std. InChIKey:IQEIGQFNDLINOT-UHFFFAOYSA-N