benzoate

Base Information

• Chemical Name: benzoate
• CAS No.: 766-76-7
• Molecular Formula: C7H5O2-
• Molecular Weight: 121.115
• DSSTox Substance ID: DTXSID4043771
• Nikkaji Number: J1.986.726I,J215.808F
• Wikipedia: Benzoate ion
• Wikidata: Q27075054
• Mol file: 766-76-7.mol

Synonyms:benzene-carboxylate;Tennplas;Phenylformate;Benzenemethanoate;Benzeneformate;

Chemical Property of benzoate

Chemical Property:

• Boiling Point: 249.2oC at 760 mm Hg
• PSA: 40.13000
• LogP: 0.05010
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 121.028954398
• Heavy Atom Count: 9
• Complexity: 98

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)[O-]

Technology Process of benzoate

There total 84 articles about benzoate 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:

(Z)-thiophene-2-carbaldehyde O-benzoyloxime → thiophene-2-carbonitrile (1003-31-2) + benzoate (766-76-7)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 25 ℃; Further Variations:; Temperatures; Kinetics;

DOI:10.1021/jo981169m

Reference yield:

C12H8(2)HNO2S → thiophene-2-carbonitrile (1003-31-2) + benzoate (766-76-7)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 25 ℃; Kinetics;

DOI:10.1021/jo981169m

Reference yield:

C14H19N2(1+)*Cl(1-) → benzoate (766-76-7) + formate (71-47-6) + acetate (71-50-1) + 2-hydroxyisobutyric acid anion + methylamine (74-89-5) + benzylamine (100-46-9) + benzyl alcohol (100-51-6,185532-71-2)

Guidance literature:

With potassium hydroxide; at 80 ℃; Sealed tube;

DOI:10.1021/acs.joc.9b02493

upstream raw materials:

benzoic acid methyl ester

trifluoromethanide

N-benzoylpyrrole

1-phenyl-3-(p-methylphenyl)-2,3-epoxy-1-propanone

Downstream raw materials:

hexyl benzoate

Benzoic acid 3,3-dichloro-propyl ester

Benzoic acid (3R,4S,5S,6R)-4,5,6-tris-benzyloxy-3-cyclohexylamino-cyclohex-1-enylmethyl ester

Benzoic acid (3S,4S,5S,6R)-4,5,6-tris-benzyloxy-3-cyclohexylamino-cyclohex-1-enylmethyl ester

Refernces

• 1、 Kleerebezem, Robbert,Hulshoff Pol, Look W.,Lettinga, Gatze. "Energetics of product formation during anaerobic degradation of phthalate isomers and benzoate". . p. 273 - 282. Retrieved 1999.
• 2、 Naumann, Robert,Goez, Martin. "A Green-LED Driven Source of Hydrated Electrons Characterized from Microseconds to Hours and Applied to Cross-Couplings". . p. 9833 - 9840. Retrieved 2018.
• 3、 Kim, Jiwon,Kim, Yaewon,Luu, Quy Son,Kim, Jihyun,Qi, Chang,Hilty, Christian,Lee, Youngbok. "Indirect detection of intermediate in decarboxylation reaction of phenylglyoxylic acid by hyperpolarized13C NMR". . p. 15000 - 15003. Retrieved 2020/12/22.
• 4、 Halstead, Joshua M.,Abu-Saleh, Refaat,Schildcrout, Steven M.,Masnovi, John. "Oxidation kinetics of ferrocene derivatives with dibenzoyl peroxide". . p. 39 - 46. Retrieved 2018/11/10.