Benzoic acid, chloroacetylmethyl ester

Base Information

• Chemical Name: Benzoic acid, chloroacetylmethyl ester
• CAS No.: 27933-26-2
• Molecular Formula: C10H9 Cl O3
• Molecular Weight: 212.633
• Hs Code.: 2916310090
• DSSTox Substance ID: DTXSID20182216
• Nikkaji Number: J41.214G
• Wikidata: Q83052866
• ChEMBL ID: CHEMBL3276486
• Mol file: 27933-26-2.mol

Synonyms:Chlorohydroxyacetone benzoate;BENZOIC ACID, CHLOROACETYLMETHYL ESTER;27933-26-2;1-Benzoyloxy-3-chloropropan-2-one;BRN 2265038;2-Propanone, 1-chloro-3-hydroxy-, benzoate;2-Propanone, 1-(benzoyloxy)-3-chloro-;3-chloro-2-oxopropyl benzoate;SCHEMBL3829668;CHEMBL3276486;DTXSID20182216;LRCCOISSUIDSEU-UHFFFAOYSA-N;1-benzoyloxy-3-chloro-2-propanon;Benzoic acid 3-chloro-2-oxopropyl ester;LS-36390

Chemical Property of Benzoic acid, chloroacetylmethyl ester

Chemical Property:

• Vapor Pressure: 8.57E-05mmHg at 25°C
• Boiling Point: 340.5°C at 760 mmHg
• Flash Point: 148.9°C
• PSA: 43.37000
• Density: 1.259g/cm³
• LogP: 1.65130
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 212.0240218
• Heavy Atom Count: 14
• Complexity: 209

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC(=O)CCl

Technology Process of Benzoic acid, chloroacetylmethyl ester

There total 5 articles about Benzoic acid, chloroacetylmethyl ester 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: 87.0%

2,2,6,6-tetramethyl-piperidine-N-oxyl (2564-83-2) + 3-chloro-2-hydroxyprop-1-yl benzoate (3477-94-9) → 1-(benzyloxy)-3-chloropropan-2-one + 1-benzoyloxy-3-chloropropan-2-one (27933-26-2)

Guidance literature:

With sodium hypochlorite; sodium bromide; sodium; sodium hydrogencarbonate; In water; ethyl acetate;

Reference yield: 70.0%

1,3-Dichloroacetone (534-07-6) + benzoic acid (65-85-0,8013-63-6) → 1-benzoyloxy-3-chloropropan-2-one (27933-26-2)

Guidance literature:

With sodium hydrogencarbonate; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 15h;

DOI:10.1016/S0014-827X(03)00189-7

Reference yield:

3-chloro-2-hydroxyprop-1-yl benzoate (3477-94-9) → 1-benzoyloxy-3-chloropropan-2-one (27933-26-2)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane; for 36h; Ambient temperature;

DOI:10.1139/v94-133

upstream raw materials:

3-chloro-2-hydroxyprop-1-yl benzoate

1,3-Dichloroacetone

benzoic acid

benzoyl chloride

Downstream raw materials:

(R)-(+)-1-benzoyloxy-3-chloropropan-2-ol

methyl 2-amino-4-(hydroxymethyl)-thiophene-3-carboxylate

(2-phenylthiazol-4-yl)methyl benzoate

3-azido-2-oxo-1-propyl benzoate