2-Chlorotropone

Base Information

• Chemical Name: 2-Chlorotropone
• CAS No.: 3839-48-3
• Molecular Formula: C7H5 Cl O
• Molecular Weight: 140.569
• Hs Code.: 2914700090
• European Community (EC) Number: 624-371-9
• NSC Number: 328816
• UNII: 7Y65UFZ23T
• DSSTox Substance ID: DTXSID90191734
• Nikkaji Number: J78.728K
• Mol file: 3839-48-3.mol

Synonyms:2-Chlorotropone;3839-48-3;2-CHLORO-2,4,6-CYCLOHEPTATRIEN-1-ONE;2-Chlorocycloheptatrienone;2-chlorocyclohepta-2,4,6-trien-1-one;2-Chlorocyclohepta-2,4,6-trienone;2,4,6-CYCLOHEPTATRIEN-1-ONE, 2-CHLORO-;NSC 328816;BRN 0471390;NSC-328816;4-07-00-00502 (Beilstein Handbook Reference);2-Chlortropon;NSC328816;WLN: L7VJ BG;7Y65UFZ23T;SCHEMBL7982821;DTXSID90191734;MFCD00182497;2,6-Cycloheptatrien-1-one, 2-chloro-;LS-56165;C2674;EN300-217686;T70860;9-AMINO-1,2,3,4-TETRAHYDROACRIDINEHCLHYDRATE;2-Chloro-2,4,6-cycloheptatrien-1-one, >=98.0% (GC)

Chemical Property of 2-Chlorotropone

Chemical Property:

• Vapor Pressure: 0.0212mmHg at 25°C
• Melting Point: 64-67 °C
• Boiling Point: 250.8°C at 760 mmHg
• Flash Point: 102.7°C
• PSA: 17.07000
• Density: 1.23g/cm³
• LogP: 1.70020
• Solubility.: soluble in Methanol
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 140.0028925
• Heavy Atom Count: 9
• Complexity: 211

Purity/Quality:

98% ^*data from raw suppliers

2-chlorocyclohepta-2,4,6-trien-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 22-34-42/43
• Safety Statements: 23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C(=O)C=C1)Cl

Technology Process of 2-Chlorotropone

There total 11 articles about 2-Chlorotropone 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: 94.0%

2-hydroxy-2,4,6-cycloheptatrien-1-one (533-75-5) → 2-chlorotropone (3839-48-3)

Guidance literature:

With thionyl chloride; In benzene; for 1.5h; Heating;

DOI:10.1002/chem.200701068

Reference yield: 88.0%

2-(tosyloxy)tropone (38768-08-0) → 2-chlorotropone (3839-48-3)

Guidance literature:

With 1-butyl-3-methylimidazolium Tetrafluoroborate; lithium chloride; at 80 ℃; for 1h;

DOI:10.1016/j.tetlet.2004.03.050

Reference yield: 60.0%

7-oxocyclohepta-1,3,5-trien-1-yl benzenesulfonate (35270-65-6) → 2-chlorotropone (3839-48-3)

Guidance literature:

With boron trifluoride diethyl etherate; lithium chloride; In methanol; for 1h; Heating;

DOI:10.1080/00397919708005641

upstream raw materials:

2-hydroxy-2,4,6-cycloheptatrien-1-one

2-hydrazinotropone

6,7-Dichloro-cyclohepta-2,4-dienone

2-Chlor-2,5-cycloheptadienon

Downstream raw materials:

2-methoxytropone

2-phenylcyclohepta-2,4,6-triene-1-one

ethyl 3-cyano-2-hydroxyazulene-1-carboxylate

2-amino-1,3-dicyanoazulene

Refernces

Substituent effect on the transition from ionic to covalent bonding in triphenylphosphonium ylide derivatives: Reactivity of 3-methyl-2,2,2-triphenyl-2H-cyclohepta[d][1,2λ⁵]oxaphosphole with heterocumulenes

10.1039/b109076n

The research investigates the substituent effect on the transition from ionic to covalent bonding in triphenylphosphonium ylide derivatives, focusing on the reactivity of 3-methyl-2,2,2-triphenyl-2H-cyclohepta[d][1,2λ5]oxaphosphole (1a) with heterocumulenes. The study employs X-ray crystal analysis, 31P and 13C NMR spectral studies, and chemical shift correlation with P1–O1 bond lengths to establish that compounds 1a–d exist as resonance hybrids of an oxaphosphole structure (A) and phosphonium ylide structures (B and C). The experiments involve the synthesis of 1a through the reaction of 2-chlorotropone with triphenylphosphonium ylide and subsequent reactions with phenyl isocyanate, diphenylcarbodiimide, and phenyl isothiocyanate to form heteroazulenes. The analyses include NMR, IR, and mass spectrometry, as well as elemental analysis, to characterize the products and confirm the structural hypotheses.

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