HYDROCINNAMIC ACID, m-(BIS(2-CHLOROETHYL)AMINO)-

Base Information

Chemical Name:HYDROCINNAMIC ACID, m-(BIS(2-CHLOROETHYL)AMINO)-
CAS No.:4252-25-9
Molecular Formula:C₁₃H₁₇Cl₂NO₂
Molecular Weight:290.189
Hs Code.:2922499990
NSC Number:41457
UNII:J5C42SUL4H
DSSTox Substance ID:DTXSID80195302
Nikkaji Number:J77.816H
Wikidata:Q83068185
ChEMBL ID:CHEMBL3246972
Mol file:4252-25-9.mol

Synonyms:MP 553;4252-25-9;NSC 41457;HYDROCINNAMIC ACID, m-(BIS(2-CHLOROETHYL)AMINO)-;m-(Bis(2-chloroethyl)amino)hydrocinnamic acid;BRN 2812524;J5C42SUL4H;Benzenepropanoic acid, 3-(bis(2-chloroethyl)amino)-;NSC-41457;3-[Bis(2-chloroethyl)amino]benzenepropanoic acid;Hydrocinnamic acid, m-[bis(2-chloroethyl)amino]-;Benzenepropanoic acid, 3-[bis(2-chloroethyl)amino]-;3-(Bis(2-chloroethyl)amino)benzenepropanoic acid;UNII-J5C42SUL4H;CHEMBL3246972;SCHEMBL10519820;DTXSID80195302;NSC41457;MP-553;LS-77151

Suppliers and Price of HYDROCINNAMIC ACID, m-(BIS(2-CHLOROETHYL)AMINO)-

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 5 raw suppliers

Chemical Property of HYDROCINNAMIC ACID, m-(BIS(2-CHLOROETHYL)AMINO)-

Chemical Property:

Vapor Pressure:5.12E-09mmHg at 25°C
Boiling Point:453.6°C at 760 mmHg
PKA:4.74±0.10(Predicted)
Flash Point:228.1°C
PSA：40.54000
Density:1.277g/cm³
LogP:2.98780
XLogP3:3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:8
Exact Mass:289.0636342
Heavy Atom Count:18
Complexity:245

Purity/Quality:: 85.0-99.8% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC(=CC(=C1)N(CCCl)CCCl)CCC(=O)O

Technology Process of HYDROCINNAMIC ACID, m-(BIS(2-CHLOROETHYL)AMINO)-

There total 6 articles about HYDROCINNAMIC ACID, m-(BIS(2-CHLOROETHYL)AMINO)- 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:

: 1664-57-9
3-(3-nitrophenyl)propanoic acid

: 4252-25-9
3-(3-(bis(2-chloroethyl)amino)phenyl)propanoic acid

Guidance literature:: Multi-step reaction with 5 steps

1: sulfuric acid / 12 h / Reflux

2: palladium on activated charcoal; hydrogen / 20 °C

3: acetic acid / 20 °C

4: thionyl chloride / dichloromethane / 3 h / 40 °C

5: water; hydrogenchloride / 2.5 h / Reflux

With hydrogenchloride; thionyl chloride; sulfuric acid; palladium on activated charcoal; water; hydrogen; acetic acid; In dichloromethane;
DOI:10.1002/cmdc.201700666

Reference yield:

: C₁₅H₂₃NO₄

: 4252-25-9
3-(3-(bis(2-chloroethyl)amino)phenyl)propanoic acid

Guidance literature:: Multi-step reaction with 2 steps

1: thionyl chloride / dichloromethane / 3 h / 40 °C

2: water; hydrogenchloride / 2.5 h / Reflux

With hydrogenchloride; thionyl chloride; water; In dichloromethane;
DOI:10.1002/cmdc.201700666

Reference yield:

: 10039-64-2
ethyl 3-(3-aminophenyl)propanoate

: 4252-25-9
3-(3-(bis(2-chloroethyl)amino)phenyl)propanoic acid

Guidance literature:: Multi-step reaction with 3 steps

1: acetic acid / 20 °C

2: thionyl chloride / dichloromethane / 3 h / 40 °C

3: water; hydrogenchloride / 2.5 h / Reflux

With hydrogenchloride; thionyl chloride; water; acetic acid; In dichloromethane;
DOI:10.1002/cmdc.201700666