3-(1-Cyanoethyl)benzoic acid

Base Information Edit

Chemical Name:3-(1-Cyanoethyl)benzoic acid
CAS No.:5537-71-3
Molecular Formula:C10H9NO2
Molecular Weight:175.187
Hs Code.:2926909090
European Community (EC) Number:226-897-0
NSC Number:113992
UNII:3PN2M0G40N
DSSTox Substance ID:DTXSID60863557
Nikkaji Number:J210.583G
Wikidata:Q27158347
Mol file:5537-71-3.mol

Synonyms:3-(1-Cyanoethyl)benzoic acid;5537-71-3;Benzoic acid, 3-(1-cyanoethyl)-;m-(1-Cyanoethyl)benzoic acid;UNII-3PN2M0G40N;3PN2M0G40N;2-(3-carboxyphenyl)propionitrile;EINECS 226-897-0;MFCD00002520;NSC-113992;EC 226-897-0;3-[(1RS)-1-Cyanoethyl]benzoic Acid;3-((1RS)-1-CYANOETHYL)BENZOIC ACID;NSC113992;3-(1-Cyanethyl)benzoesaeure;3-(l-cyanoethyl)benzoic acid;3-(1-Cyanethyl)benzoic acid;SCHEMBL687298;3-(1-cyanoethyl) benzoic acid;meta-(1-cyanoethyl)benzoic acid;acide 3-(1-cyanoethyl)benzoique;CHEBI:85131;DTXSID60863557;2-(3-carboxyphenyl)propanenitrile;3-(1-Cyano-ethyl)-benzoic acid;2-(3-carboxyphenyl)propiononitrile;alpha-(m-carboxyphenyl)propionitrile;DF-2107Y;HY-Y1416;VMA73008;3-(1-CYANOETHY)BENZOIC ACID;3-(1-Cyanoethyl)benzoic acid, 98%;AKOS015889641;AC-8142;CS-O-31568;FS-3013;NSC 113992;AC-16249;SY021501;KETOPROFEN IMPURITY G [EP IMPURITY];AM20060671;C2730;CS-0017851;FT-0613489;(+/-)-3-(1-CYANOETHYL)BENZOIC ACID;Q-200325;Q27158347

Suppliers and Price of 3-(1-Cyanoethyl)benzoic acid

Supply Marketing:Edit

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

TRC
3-(1-Cyanoethyl)benzoic Acid
100g
$ 745.00

TCI Chemical
3-(1-Cyanoethyl)benzoic Acid >98.0%(GC)(T)
5g
$ 21.00

TCI Chemical
3-(1-Cyanoethyl)benzoic Acid >98.0%(GC)(T)
25g
$ 61.00

Sigma-Aldrich
3-(1-Cyanoethyl)benzoic acid 98%
5g
$ 51.00

Matrix Scientific
3-(1-Cyanoethyl)benzoic acid 95+%
100g
$ 700.00

Matrix Scientific
3-(1-Cyanoethyl)benzoic acid 95+%
10g
$ 185.00

Crysdot
3-(1-Cyanoethyl)benzoic Acid 97%
1000g
$ 356.00

Chemenu
3-(1-Cyanoethyl)benzoic Acid 95+%
500g
$ 204.00

Chemenu
3-(1-Cyanoethyl)benzoic Acid 95+%
1000g
$ 337.00

Biosynth Carbosynth
3-Cyanoethylbenzoic acid
250 g
$ 150.00

Total 128 raw suppliers

Chemical Property of 3-(1-Cyanoethyl)benzoic acid Edit

Chemical Property:

Appearance/Colour:White crystalline powder
Vapor Pressure:1.12E-05mmHg at 25°C
Melting Point:143-148 ºC
Refractive Index:1.563
Boiling Point:355.8 ºC at 760 mmHg
PKA:3.96±0.10(Predicted)
Flash Point:169 ºC
PSA：61.09000
Density:1.204 g/cm³
LogP:1.84098
Storage Temp.:Sealed in dry,Room Temperature
Solubility.:DMSO (Slightly), Methanol (Slightly)
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:175.063328530
Heavy Atom Count:13
Complexity:241

Purity/Quality:

99% ^*data from raw suppliers

3-(1-Cyanoethyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

Pictogram(s): Xn
Hazard Codes:Xn
Statements: 22-41-43
Safety Statements: 26-36/37/39-36/37/38

MSDS Files:

Useful:

Canonical SMILES:CC(C#N)C1=CC(=CC=C1)C(=O)O
Uses 3-(1-Cyanoethyl)benzoic Acid is a intermediate for the synthetic preparation of various pharmaceutical compounds. 3-(1-Cyanoethyl)benzoic Acid was used in studies examining the enantioselectivity of n itrile hydratases. 3-(1-Cyanoethyl)benzoic acid was used in screening of cobalt containing nitrile hydratases for their enantioselectivity towards wide range of chiral nitriles.

Technology Process of 3-(1-Cyanoethyl)benzoic acid

There total 2 articles about 3-(1-Cyanoethyl)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: 58.0%