CAS No.21906-32-1,3-BROMOPHENYLACETONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	21906-32-1
Name:	3-BROMOPHENYLACETONE
Article Data:	11

Formula:	C₉H₉BrO
Molecular Weight:	213.074
Synonyms:	2-Propanone,1-(m-bromophenyl)- (8CI);1-(3-Bromophenyl)propan-2-one;
Density:	1.401 g/cm³
Boiling Point:	265.7 °C at 760 mmHg
Flash Point:	75.9 °C
Appearance:	Clear light yellow liquid
Hazard Symbols:	Xn
Risk Codes:	22-52
Safety:	24/25
PSA:	17.07000
LogP:	2.58060

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Specification

The 2-Propanone,1-(3-bromophenyl)- with CAS registry number of 21906-32-1 is also known as 3-Bromophenylacetone. The IUPAC name is 1-(3-Bromophenyl)propan-2-one. It belongs to product categories of Aromatic Ketones (substituted). In addition, the formula is C₉H₉BrO and the molecular weight is 213.07. This chemical is a clear light yellow liquid that should be sealed in cool, dry place. During using it, avoid contact with skin and eyes.

Physical properties of 2-Propanone,1-(3-bromophenyl)-: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.21; (4)ACD/LogD (pH 7.4): 2.21; (5)ACD/BCF (pH 5.5): 28.19; (6)ACD/BCF (pH 7.4): 28.19; (7)ACD/KOC (pH 5.5): 379.88; (8)ACD/KOC (pH 7.4): 379.88; (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: 1.546; (14)Molar Refractivity: 48.15 cm³; (15)Molar Volume: 152 cm³; (16)Polarizability: 19.09×10^- 24cm³; (17)Surface Tension: 38.6 dyne/cm; (18)Density: 1.401 g/cm³; (19)Flash Point: 75.9 °C; (20)Enthalpy of Vaporization: 50.36 kJ/mol; (21)Boiling Point: 265.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00903 mmHg at 25 °C.

Preparation of 2-Propanone,1-(3-bromophenyl)-: it is prepared by reaction of 2-acetoxy-propene with 1,3-dibromo-benzene. The reaction needs reagent tributyltin methoxide, catalyst dichlorobis(tri-o-tolylphosphine)palladium and solvent toluene at the temperature of 100 °C for 5 hours. What's more, this reaction occurs with three molar excess of dibromobenzene. The yield is about 57 %.

2-Propanone,1-(3-bromophenyl)- is prepared by reaction of 2-acetoxy-propene with 1,3-dibromo-benzene.

Uses of 2-Propanone,1-(3-bromophenyl)-: it is used to produce 1-bromo-3-prop-1-ynyl-benzene and trifluoro-methanesulfonic acid 2-(3-bromo-phenyl)-1-methyl-vinyl ester by reaction with N-phenyl-bis(trifluoromethanesulfonimide). The reaction occurs with reagent sodium hydride and various solvents in two steps. The yield is about 63 %.

2-Propanone,1-(3-bromophenyl)- is used to produce 1-bromo-3-prop-1-ynyl-benzene and trifluoro-methanesulfonic acid 2-(3-bromo-phenyl)-1-methyl-vinyl ester by reaction with N-phenyl-bis(trifluoromethanesulfonimide).

You can still convert the following datas into molecular structure:
1. SMILES: Brc1cc(ccc1)CC(=O)C
2. InChI: InChI=1/C9H9BrO/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6H,5H2,1H3
3. InChIKey: FQIZFAJMBXZVOL-UHFFFAOYAC
4. Std. InChI: InChI=1S/C9H9BrO/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6H,5H2,1H3
5. Std. InChIKey: FQIZFAJMBXZVOL-UHFFFAOYSA-N