3-Chloropropyl benzoate

Base Information

• Chemical Name: 3-Chloropropyl benzoate
• CAS No.: 942-95-0
• Molecular Formula: C10H11 Cl O2
• Molecular Weight: 198.649
• Hs Code.: 2916310090
• NSC Number: 53786
• DSSTox Substance ID: DTXSID80288001
• Nikkaji Number: J192.997F
• Wikidata: Q82024248
• Mol file: 942-95-0.mol

Synonyms:3-chloropropyl benzoate;942-95-0;3-chloropropylbenzoate;1-Propanol, 3-chloro-, 1-benzoate;NSC53786;1-benzoyloxy-3-chloropropane;SCHEMBL3180251;DTXSID80288001;GCKCREURICWFPY-UHFFFAOYSA-N;BCP34005;MFCD20621205;NSC-53786;BS-51559;CS-0018499;FT-0699944;N10696;A922545

Chemical Property of 3-Chloropropyl benzoate

Chemical Property:

• Vapor Pressure: 0.00247mmHg at 25°C
• Boiling Point: 287.5°Cat760mmHg
• Flash Point: 139.5°C
• PSA: 26.30000
• Density: 1.156g/cm³
• LogP: 2.47230
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 198.0447573
• Heavy Atom Count: 13
• Complexity: 153

Purity/Quality:

99% ^*data from raw suppliers

3-Chloropropylbenzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Chloropropyl benzoate

There total 12 articles about 3-Chloropropyl benzoate 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: 95.0%

benzoyl chloride (98-88-4) + 1-chloro-3-hydroxypropane (627-30-5) → 3-chloropropyl benzoate (942-95-0)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 10 ℃; for 1h;

Reference yield: 93.0%

trimethylene oxide (503-30-0) + benzoyl chloride (98-88-4) → 3-chloropropyl benzoate (942-95-0)

Guidance literature:

With zinc(II) oxide; In neat (no solvent); at 0 - 20 ℃; for 0.5h; Green chemistry;

DOI:10.1007/s11696-020-01267-2

Reference yield: 89.0%

1,3-Dichloropropane (142-28-9) + benzoic acid (65-85-0,8013-63-6) → 3-chloropropyl benzoate (942-95-0)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 45 ℃; for 3h;

DOI:10.1039/c3ra43615b

upstream raw materials:

benzoyl chloride

1-chloro-3-hydroxypropane

2-phenyl-1,3-dioxane

trimethylene oxide

Downstream raw materials:

1-(3-benzoyloxypropyl)-4-[(4-iodophenyl)methyl]-5-isopropyl-3-triisopropylsilyloxy-1H-pyrazole

1-(3-benzoyloxypropyl)-2,3-dihydroindole hydrochloride

4-benzoyloxybutyronitrile

2,3-dihydro-1-[3-(benzoyloxy)propyl]-5-[(2R)-2-[[2-[(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carbonitrile

Refernces

• 1、 -. "A process for preparing the silodosin intermediates". Paragraph 0102-0106. . Retrieved 2017/11/16.
• 2、 Zhang, Chun,Feng, Peng,Jiao, Ning. "Cu-catalyzed esterification reaction via aerobic oxygenation and C-C bond cleavage: An approach to α-ketoesters". supporting information. p. 15257 - 15262. Retrieved 2013/11/06.