1,3-Propanedione, 2-bromo-1,3-diphenyl-

Base Information

• Chemical Name: 1,3-Propanedione, 2-bromo-1,3-diphenyl-
• CAS No.: 728-84-7
• Molecular Formula: C15H11 Br O2
• Molecular Weight: 303.155
• Hs Code.: 2914700090
• European Community (EC) Number: 625-381-6
• NSC Number: 32217
• DSSTox Substance ID: DTXSID8061058
• Nikkaji Number: J50.916G
• Wikidata: Q81989288
• Mol file: 728-84-7.mol

Synonyms:728-84-7;2-Bromo-1,3-diphenylpropane-1,3-dione;Bromodibenzoylmethane;Dibenzoylbromomethane;1,3-PROPANEDIONE, 2-BROMO-1,3-DIPHENYL-;Methane, dibenzoylbromo-;2-Bromo-1,3-diphenyl-1,3-propanedione;2-Bromo-1,3-diphenyl-propane-1,3-dione;NSC 32217;BRN 0612475;AI3-16123;4-07-00-02515 (Beilstein Handbook Reference);2-BROMODIBENZOYLMETHANE;Dibenzoylmethylbromid;Dibenzoylmethylbromide;Bromo-dibenzoyl-methane;Dibenzoyl(bromo)methane;WLN: RVYEVR;alpha-Bromodibenzoylmethane;SCHEMBL330776;1, 2-bromo-1,3-diphenyl-;DTXSID8061058;NSC32217;MFCD00020687;NSC-32217;AKOS001042125;LS-120767;CS-0098531;EN300-06475;2-Bromo-1,3-diphenylpropane-1,3-dione, 97%;METHYL2-[3-(2-CHLOROETHYL)UREIDO]BENZOATE;SR-01000046930;SR-01000046930-1

Chemical Property of 1,3-Propanedione, 2-bromo-1,3-diphenyl-

Chemical Property:

• Vapor Pressure: 1.02E-06mmHg at 25°C
• Melting Point: 89-93 °C
• Refractive Index: 1.4650 (estimate)
• Boiling Point: 403.4°C at 760 mmHg
• PKA: 5.17±0.26(Predicted)
• Flash Point: 114.5°C
• PSA: 34.14000
• Density: 1.44g/cm³
• LogP: 3.51570
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 301.99424
• Heavy Atom Count: 18
• Complexity: 272

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Bromo-1,3-diphenylpropane-1,3-dione 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N
• Hazard Codes: Xn,N
• Statements: 22-36/37/38-50
• Safety Statements: 26-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)C(C(=O)C2=CC=CC=C2)Br

Technology Process of 1,3-Propanedione, 2-bromo-1,3-diphenyl-

There total 28 articles about 1,3-Propanedione, 2-bromo-1,3-diphenyl- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

1,3-diphenylpropanedione (120-46-7,61346-73-4) → 2-bromo-1,3-diphenylpropane-1,3-dione (728-84-7)

Guidance literature:

With hydrogenchloride; dihydrogen peroxide; potassium bromide; In toluene; at 20 ℃; for 2h;

DOI:10.1055/s-2006-948207

Reference yield: 85.0%

3,3-dibromo-1,3-diphenyl-1,3-propanedione (16619-55-9) → 1,3-diphenylpropanedione (120-46-7,61346-73-4) + 2-bromo-1,3-diphenylpropane-1,3-dione (728-84-7)

Guidance literature:

With water; 1-methyl-3-pentyl-1H-imidazolium tetrafluoroborate; at 125 ℃; for 0.0333333h; under 2585.74 Torr; microwave irradiation;

DOI:10.1016/j.tet.2006.10.035

Reference yield: 78.0%

3-hydroxy-1,3-diphenylpropan-1-one (42052-51-7) → 2-bromo-1,3-diphenylpropane-1,3-dione (728-84-7)

Guidance literature:

With N-Bromosuccinimide; dioxomolybdenum(VI) dichloride; In dichloromethane; at 30 ℃; for 5h;

DOI:10.1055/s-0028-1083273

upstream raw materials:

(Z)-3-ethoxy-1,3-diphenylprop-2-en-1-one

3-ethoxy-2-bromo-3-methoxy-1,3-diphenyl-propan-1-one

diethyl ether

oxalic acid

Downstream raw materials:

α,β-diacetoxy-chalcone

1,3-diphenylpropanedione

4-bromo-3,5-diphenyl-1H-pyrazole

dibenzoyliodomethane

Refernces

• 1、 -. "Preparation method of compound containing bipyrazole ring and intermediate thereof". Paragraph 0195-0197; 0199-0202; 0215-0218. . Retrieved 2020/05/14.
• 2、 -. "Preparation method of pyrazole bistriazolylphosphine compound". Paragraph 0192-0194. . Retrieved 2020/05/30.