3-Chloropropionic acid

Base Information

• Chemical Name: 3-Chloropropionic acid
• CAS No.: 107-94-8
• Molecular Formula: C3H5ClO2
• Molecular Weight: 108.525
• Hs Code.: 2915.90
• European Community (EC) Number: 203-534-4
• NSC Number: 2183,174
• UN Number: 3261
• UNII: R5J180FN9Z
• DSSTox Substance ID: DTXSID5021546
• Nikkaji Number: J4.069J
• Wikipedia: 3-Chloropropanoic_acid
• Wikidata: Q223070
• ChEMBL ID: CHEMBL1990700
• Mol file: 107-94-8.mol

Synonyms:3-chloropropanoic acid;3-chloropropionate;3-chloropropionic acid;3-monochloropropionate;UMB66

Chemical Property of 3-Chloropropionic acid

Chemical Property:

• Appearance/Colour: White to beige crystalline low melting mass
• Vapor Pressure: 0.147mmHg at 25°C
• Melting Point: 37-41 °C
• Refractive Index: 1.4380 (estimate)
• Boiling Point: 199 °C at 760 mmHg
• PKA: 3.98(at 25℃)
• Flash Point: 66.9 °C
• PSA: 37.30000
• Density: 1.29 g/cm³
• LogP: 0.69990
• Storage Temp.: Store below +30°C.
• Solubility.: H2O: soluble50mg/mL, clear, colorless
• Water Solubility.: freely soluble
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 107.9978071
• Heavy Atom Count: 6
• Complexity: 52.8
• Transport DOT Label: Corrosive

Purity/Quality:

99% ^*data from raw suppliers

3-Chloropropionic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 35-34-21/22
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: C(CCl)C(=O)O
• Uses: 3-Chloropropionic acid was used to study the degradation of 3-chloropropionic acid by Pseudomonas sp. strain isolated from rice paddy fields. It was also used in determination of 3-bromopropionic acid, biomarker for the exposure to 1-bromopropane in human urine by gas chromatography 3-Chloropropionic acid was used to study the degradation of 3-chloropropionic acid by Pseudomonas sp. strain isolated from rice paddy fields. It was also used in determination of 3-bromopropionic acid, biomarker for the exposure to 1-bromopropane in human urine by gas chromatography.

Technology Process of 3-Chloropropionic acid

There total 52 articles about 3-Chloropropionic 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: 89.0%

2-chloropropionyl chloride (625-36-5) + benzylamine (100-46-9) → chloropropionic acid (107-94-8) + N-benzylacrylamide (13304-62-6) + Beclamide (501-68-8)

Guidance literature:

In N,N-dimethyl-formamide; at 100 ℃; for 0.0833333h; Temperature; Concentration;

DOI:10.1002/chem.201802208

Reference yield: 78.0%

2-chloropropionyl chloride (625-36-5) + benzylamine (100-46-9) → chloropropionic acid (107-94-8) + Beclamide (501-68-8)

Guidance literature:

In N,N-dimethyl-formamide; at 50 ℃; for 0.0166667h; Time;

DOI:10.1002/chem.201802208

Reference yield: 65.0%

propionic acid (802294-64-0,79-09-4) → 3-Bromopropionic acid (590-92-1) + chloropropionic acid (107-94-8) + 2-Bromopropionic acid (598-72-1,10327-08-9) + (R,S)-2-chloropropionic acid (598-78-7)

Guidance literature:

With hydrogenchloride; oxygen; potassium bromide; sodium nitrite; In chloroform; water; at 40 ℃; for 18h; under 760.051 Torr; Sealed tube; Irradiation;

DOI:10.1021/acs.orglett.8b02208

upstream raw materials:

3-Chloropropionitrile

β-Propiolactone

benzylmagnesium chloride

3-chloropropanaldehyde

Downstream raw materials:

methyl 3-chloropropionate

β-Chlor-propionsaeure-tetrahydrofurfurylester

methylene chloride

3-(2,5-dimethyl-phenoxy)-propionic acid

Refernces

• 1、 Powell. "-". . p. 2879. Retrieved 1924.
• 2、 Ogata,Matsuyama. "-". . p. 5929,5936. Retrieved 1970.
• 3、 Chuchani, Gabriel,Triana, Juana L.,Rotinov, Alexandra,Caraballo, Darlo F.. "Gas-Phase Elimination Kinetics of Ethyl Esters of Chloroacetate, 3-Chloropropionate, and 4-Chlorobutyrate. The Electronic Effects of Substituents at the Acyl Carbon". . p. 1243 - 1245. Retrieved 1981.
• 4、 Kuhnle et al.. "-". . p. 287. Retrieved 1972.
• 5、 -. "A production device for 5-chloro-indanone and a production method thereof". Paragraph 0023. . Retrieved 2019/04/10.