3-Cyano-5-(methoxycarbonyl)benzoic acid

Base Information

Chemical Name:3-Cyano-5-(methoxycarbonyl)benzoic acid
CAS No.:126739-90-0
Molecular Formula:C10H7 N O4
Molecular Weight:205.17
Hs Code.:2917399590
DSSTox Substance ID:DTXSID50560462
Wikidata:Q82443856
Mol file:126739-90-0.mol

Synonyms:126739-90-0;3-CYANO-5-(METHOXYCARBONYL)BENZOIC ACID;3-cyano-5-methoxycarbonylbenzoic acid;5-Cyano-isophthalic acid monomethyl ester;(-)-THUJONETECH.;SCHEMBL4788616;DTXSID50560462;BFA73990;AC3576;MFCD08458980;AKOS015910633;AB45662;SY026660;CS-0329119;A926747

Suppliers and Price of 3-Cyano-5-(methoxycarbonyl)benzoic acid

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

TRC
Methyl5-Cyanoisophthalate
10mg
$ 90.00

SynQuest Laboratories
3-Cyano-5-(methoxycarbonyl)benzoic acid
1 g
$ 1232.00

Crysdot
3-Cyano-5-(methoxycarbonyl)benzoicAcid 95+%
1g
$ 517.00

American Custom Chemicals Corporation
3-CYANO-5-(METHOXYCARBONYL)BENZOIC ACID 95.00%
5MG
$ 500.09

AK Scientific
3-Cyano-5-(methoxycarbonyl)benzoicacid
1g
$ 802.00

Total 10 raw suppliers

Chemical Property of 3-Cyano-5-(methoxycarbonyl)benzoic acid

Chemical Property:

Vapor Pressure:4.4E-07mmHg at 25°C
Melting Point:226-227 °C
Boiling Point:399°C at 760 mmHg
PKA:3.27±0.10(Predicted)
Flash Point:195.1°C
PSA：87.39000
Density:1.39g/cm³
LogP:1.04308
XLogP3:1.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:3
Exact Mass:205.03750770
Heavy Atom Count:15
Complexity:317

Purity/Quality:

97% ^*data from raw suppliers

Methyl5-Cyanoisophthalate ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:COC(=O)C1=CC(=CC(=C1)C(=O)O)C#N

Technology Process of 3-Cyano-5-(methoxycarbonyl)benzoic acid

There total 3 articles about 3-Cyano-5-(methoxycarbonyl)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: 43.0%

: 23340-69-4
dimethyl 5-cyanoisophthalate

: 126739-90-0
5-cyano-isophthalic acid monomethyl ester

Guidance literature:: dimethyl 5-cyanoisophthalate; With methanol; sodium hydroxide; water; In tetrahydrofuran; at 20 ℃; for 17h;

With hydrogenchloride; water; In ethyl acetate;

Reference yield:

: 13036-02-7
Dimethyl 5-hydroxyisophthalate

: 126739-90-0
5-cyano-isophthalic acid monomethyl ester

Guidance literature:: Multi-step reaction with 3 steps

1: pyridine / dichloromethane / 20 °C

2: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 72 h / 60 °C

3: methanol; sodium hydroxide; water / tetrahydrofuran / 17 h / 20 °C

With pyridine; methanol; sodium hydroxide; water; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

Reference yield:

: 168619-21-4
3,5-bis(methoxycarbonyl)phenyl trifluoromethanesulfonate

: 126739-90-0
5-cyano-isophthalic acid monomethyl ester

Guidance literature:: Multi-step reaction with 2 steps

1: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 72 h / 60 °C

2: methanol; sodium hydroxide; water / tetrahydrofuran / 17 h / 20 °C

With methanol; sodium hydroxide; water; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; N,N-dimethyl-formamide;