2-Chlorocycloheptanone

Base Information

• Chemical Name: 2-Chlorocycloheptanone
• CAS No.: 766-66-5
• Molecular Formula: C7H11 Cl O
• Molecular Weight: 146.617
• Hs Code.: 2914700090
• European Community (EC) Number: 212-168-4
• DSSTox Substance ID: DTXSID30883348
• Nikkaji Number: J48.595K
• Mol file: 766-66-5.mol

Synonyms:2-Chlorocycloheptanone;766-66-5;2-Chlorocycloheptan-1-one;CYCLOHEPTANONE, 2-CHLORO-;alpha-Chlorocycloheptanone;BRN 1099282;EINECS 212-168-4;4-07-00-00040 (Beilstein Handbook Reference);C7H11ClO;.alpha.-Chlorocycloheptanone;2-chloro-cycloheptan-1-one;SCHEMBL2193685;DTXSID30883348;2-Chlorocycloheptanone, AldrichCPR;MFCD00041033;AKOS009106825;AS-59450;LS-56015;C1645;CS-0455523;EN300-26518;T71318;Z223607164

Chemical Property of 2-Chlorocycloheptanone

Chemical Property:

• Vapor Pressure: 0.0536mmHg at 25°C
• Refractive Index: 1.4860-1.4900
• Boiling Point: 234.2°C at 760 mmHg
• Flash Point: 104.8°C
• PSA: 17.07000
• Density: 1.08g/cm³
• LogP: 2.12700
• Storage Temp.: Freezer
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 146.0498427
• Heavy Atom Count: 9
• Complexity: 112

Purity/Quality:

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

2-Chlorocycloheptanone >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(C(=O)CC1)Cl

Technology Process of 2-Chlorocycloheptanone

There total 17 articles about 2-Chlorocycloheptanone 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%

cycloheptanone (502-42-1) → 2-chlorocycloheptanone (766-66-5)

Guidance literature:

With N-chloro-succinimide; toluene-4-sulfonic acid; In dichloromethane; at 0 - 20 ℃; for 15h;

DOI:10.1021/acs.joc.1c00553

Reference yield: 90.0%

N-chloro-succinimide (128-09-6) + cycloheptanone (502-42-1) → 2-chlorocycloheptanone (766-66-5)

Guidance literature:

amberlyst-15; In ethyl acetate; at 20 ℃; for 0.416667h;

DOI:10.1016/j.tetlet.2004.11.140

Reference yield: 89.0%

Cycloheptene (628-92-2,45509-99-7) → 2-chlorocycloheptanone (766-66-5)

Guidance literature:

With chromium(VI) oxide; chloro-trimethyl-silane; In tetrachloromethane; for 20h; 5-10 degC to room temp.;

DOI:10.1016/S0040-4039(00)95157-8

upstream raw materials:

cycloheptanone

1-(trichloromethyl)cyclohexan-1-ol

1-dichloromethyl-1-cyclohexanol

3-chloro-3-methoxy-diazirine

Downstream raw materials:

3,4,5,6,7,8-hexahydro-cycloheptathiazol-2-one

Cyclohexanecarboxylic acid

1-hydroxy-cyclohexanecarboxylic acid

2-phenoxycycloheptanone

Refernces

• 1、 Bartolo, Nicole D.,Demkiw, Krystyna M.,Valentín, Elizabeth M.,Hu, Chunhua T.,Arabi, Alya A.,Woerpel. "Diastereoselective Additions of Allylmagnesium Reagents to α-Substituted Ketones When Stereochemical Models Cannot Be Used". . p. 7203 - 7217. Retrieved 2021/05/29.
• 2、 Sharma,Pushpa,Dhanya,Naik,Bajai. "Rate coefficients and products for gas-phase reactions of chlorine atoms with cyclic unsaturated hydrocarbons at 298 K". body text. p. 98 - 105. Retrieved 2011/06/21.