3-(Chloromethyl)benzoic acid

Base Information

• Chemical Name: 3-(Chloromethyl)benzoic acid
• CAS No.: 31719-77-4
• Molecular Formula: C8H7ClO2
• Molecular Weight: 170.595
• Hs Code.: 2916399090
• European Community (EC) Number: 627-977-1
• NSC Number: 49611
• DSSTox Substance ID: DTXSID00287192
• Nikkaji Number: J402.363C
• Wikidata: Q72453694
• ChEMBL ID: CHEMBL67150
• Mol file: 31719-77-4.mol

Synonyms:3-(Chloromethyl)benzoic acid;31719-77-4;Benzoic acid, 3-(chloromethyl)-;3-chloromethylbenzoic acid;3-Chloromethyl-benzoic acid;MFCD00191922;3-(Chloromethyl)benzoicAcid;NSC49611;a-Chloro-m-toluic acid;3-Chloromethyl Benzoic Acid;SCHEMBL46680;CHEMBL67150;3-(chloromethyl)-benzoic acid;DTXSID00287192;PBSUMBYSVFTMNG-UHFFFAOYSA-N;STR05265;3-(Chloromethyl)benzoic acid, 97%;NSC-49611;AKOS008969274;CS-W010779;AC-17000;AM20050531;FT-0600632;EN300-30794;AC-907/25014203;J-510844;Z57834460;InChI=1/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11

Chemical Property of 3-(Chloromethyl)benzoic acid

Chemical Property:

• Appearance/Colour: WHITE TO OFF-WHITE SOLID, POWDER
• Vapor Pressure: 8.34E-05mmHg at 25°C
• Melting Point: 136-138 °C(lit.)
• Boiling Point: 327.2 °C at 760 mmHg
• PKA: 4.09±0.10(Predicted)
• Flash Point: 151.7 °C
• PSA: 37.30000
• Density: 1.315 g/cm³
• LogP: 2.12360
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• Solubility.: methanol: 20 mg/mL, clear
• Water Solubility.: methanol: 20 mg/mL, clear
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 170.0134572
• Heavy Atom Count: 11
• Complexity: 147

Purity/Quality:

99% ^*data from raw suppliers

3-(Chloromethyl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C, Xi
• Hazard Codes: Xi,C
• Statements: 36/37/38-34-20/21/22
• Safety Statements: 26-36-45-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(=O)O)CCl
• Uses: 3-(Chloromethyl)benzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.

Technology Process of 3-(Chloromethyl)benzoic acid

There total 8 articles about 3-(Chloromethyl)benzoic acid 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: 96.9%

m-Toluic acid (99-04-7) → 3-chloromethylbenzoic acid (31719-77-4)

Guidance literature:

With chlorine; In tetrachloromethane; at 120 ℃; Temperature; Irradiation;

Reference yield: 81.0%

→ 3-chloromethylbenzoic acid (31719-77-4)

Guidance literature:

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + benzoyl chloride (98-88-4) → benzoic acid (65-85-0,8013-63-6) + 3-chloromethylbenzoic acid (31719-77-4)

Guidance literature:

With copper(l) chloride; In dichloromethane; at 40 - 45 ℃; for 5h; under 3000.3 Torr; Reagent/catalyst; Temperature; Pressure; Solvent; Inert atmosphere; Autoclave;

upstream raw materials:

benzoic acid methyl ester

formaldehyd

bis(2-chloromethyl)ether

benzoic acid

Downstream raw materials:

3,3′-methylenedibenzoic acid

m-Toluic acid

thioacetic acid S-(3-carboxybenzyl) ester

2-[3-(chloromethyl)phenyl]-5,5-diphenyl-3,5-dihydro-1H-imidazol-4-one

Refernces

• 1、 -. "3-chloro methyl benzoic acid synthetic method". Paragraph 0034; 0035. . Retrieved 2016/10/10.
• 2、 -. "N-alkanoylphenylalanine derivatives". . . Retrieved 2008/06/13.