CAS No.4209-02-3,1-(4-bromophenyl)-2-chloroethan-1-one Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4209-02-3
Name:	1-(4-bromophenyl)-2-chloroethan-1-one
Article Data:	59

Formula:	C₈H₆BrClO
Molecular Weight:	233.492
Synonyms:	Acetophenone,4'-bromo-2-chloro- (7CI,8CI);1-(4-Bromophenyl)-2-chloroethanone;4-Bromo-1-(chloroacetyl)benzene;4'-Bromo-2-chloroacetophenone;4'-Bromo-a-chloroacetophenone;NSC 94761;p-Bromo-a-chloroacetophenone;p-Bromophenacyl chloride;
EINECS:	224-134-6
Density:	1.572 g/cm³
Melting Point:	119-120 °C
Boiling Point:	306.7 °C at 760 mmHg
Flash Point:	139.3 °C
Hazard Symbols:	Xn
PSA:	17.07000
LogP:	2.87060

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Specification

The 2-Chloro-4'-bromoacetophenone with CAS registry number of 4209-02-3 is also called 1-(4-Bromophenyl)-2-chloroethan-1-one. The IUPAC name is 1-(4-bromophenyl)-2-chloroethanone. Its EINECS registry number is 224-134-6. In addition, the formula is C₈H₆BrClO and the molecular weight is 233.4896.

Physical properties about this chemical are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 56.94; (6)ACD/BCF (pH 7.4): 56.94; (7)ACD/KOC (pH 5.5): 628.23; (8)ACD/KOC (pH 7.4): 628.23; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 48.82 cm³; (15)Molar Volume: 148.5 cm³; (16)Surface Tension: 43.4 dyne/cm; (17)Density: 1.571 g/cm³; (18)Flash Point: 139.3 °C; (19)Enthalpy of Vaporization: 54.72 kJ/mol; (20)Boiling Point: 306.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000759 mmHg at 25°C.

Preparation of 2-Chloro-4'-bromoacetophenone: it can be prepared by 1-(4-bromo-phenyl)-ethanol. This reaction needs reagent N, N-dichloro-p-toluenesulfonamide and solvent acetonitrile at temperature of 55 °C. The reaction time is 4.0 hours. The yield is 80%.

Uses of 2-Chloro-4'-bromoacetophenone: it can react with benzothiazole to give 3-(4-bromophenacyl)benzothiazolium chloride. This reaction will occur at temperature of 100 - 120 °C for 6 hours. The yield is 92%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(Br)cc1)CCl;
(2)InChI: InChI=1/C8H6BrClO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5H2;
(3)InChIKey: HCQNNQFCUAGJBD-UHFFFAOYAC