Benzoic acid-d5

Base Information

• Chemical Name: Benzoic acid-d5
• CAS No.: 1079-02-3
• Molecular Formula: C7HD5O2
• Molecular Weight: 127.084
• Hs Code.: 28459010
• European Community (EC) Number: 214-089-0
• DSSTox Substance ID: DTXSID00910574
• Nikkaji Number: J217.204F
• Wikidata: Q82880474
• Mol file: 1079-02-3.mol

Synonyms:benzoic acid-d5;1079-02-3;2,3,4,5,6-pentadeuteriobenzoic acid;Pentadeuteriobenzoic acid;benzoic-d5 acid;(2H5)Benzoic acid;BENZOIC ACID-RING-D5;EINECS 214-089-0;Benzoic acid-2,3,4,5,6-d5;Benzoic Acid D5;MFCD00002400;d5-benzoic acid;Benzoic-d5 -acid;(~2~H_5_)Benzoic acid;C7HD5O2;Benzoic-d5 acid-(phenyl-d5);Benzoic acid D5 (phenyl D5);SCHEMBL2198415;Benzoic-2,3,4,5,6-d5acid;HY-N0216S;DTXSID00910574;C7-H-D5-O2;AKOS037643775;AS-35396;CS-0129250;J-002031;Benzoic acid-2,3,4,5,6-d5, >=99 atom % D, >=99% (CP)

Chemical Property of Benzoic acid-d5

Chemical Property:

• Appearance/Colour: white to light beige fine crystalline powder
• Vapor Pressure: 0.0122mmHg at 25°C
• Melting Point: 121-125 °C (lit.)
• Refractive Index: 1.564
• Boiling Point: 249.3 °C at 760 mmHg
• Flash Point: 111.4 °C
• PSA: 37.30000
• Density: 1.247 g/cm³
• LogP: 1.38480
• Storage Temp.: Refrigerator
• Solubility.: Acetonitrile (Slightly), Chloroform (Slightly), Ethyl Acetate (Slightly), Methan
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 127.068163160
• Heavy Atom Count: 9
• Complexity: 104

Purity/Quality:

99% ^*data from raw suppliers

Benzoic Acid-d5 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-37/38-41-42/43
• Safety Statements: 22-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)O
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)O)[2H])[2H]
• Uses: Benzoic Acid-d5 can be intended for use as an internal standard for the quantification of Benzoic Acid by GC- or LC-mass spectrometry.

Technology Process of Benzoic acid-d5

There total 16 articles about Benzoic acid-d5 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: 99.0%

benzoic acid (65-85-0,8013-63-6) → benzoic acid-2,3,4,5,6-d5 (1079-02-3)

Guidance literature:

With 10% Pt/activated carbon; water-d2; In cyclohexane; isopropyl alcohol; at 80 ℃; for 6h; Inert atmosphere;

DOI:10.1002/adsc.201201102

Reference yield: 99.0%

sodium benzoate (532-32-1) → benzoic acid-2,3,4,5,6-d5 (1079-02-3)

Guidance literature:

With 10% Pt/activated carbon; water-d2; In isopropyl alcohol; at 20 ℃; for 24h; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.oprd.8b00383

Reference yield: 92.0%

(2)H8-toluene (2037-26-5) → benzoic acid-2,3,4,5,6-d5 (1079-02-3)

Guidance literature:

With iron(III) chloride; 1,1,1-trichloroethanol; tetrabutyl-ammonium chloride; oxygen; In acetonitrile; at 20 ℃; for 48h; under 760.051 Torr; Irradiation;

DOI:10.1002/cjoc.202100420

upstream raw materials:

bromobenzene-d5

carbon dioxide

benzene-d6

2,3,4,5,6-pentabromobenzoic acid

Downstream raw materials:

3-Carboxyphenol

[2′,3′,5′,6′-D4]-4′-hydroxybenzoic acid

4-hydroxy-benzoic acid

2,3,4,5,6-pentadeuteriobenzaldehyde

Refernces

• 1、 Tan, Heng,Laishram, Ronibala Devi,Zhang, Xuexin,Shi, Guangrui,Li, Kangkui,Chen, Jingchao. "Rhodium-Catalyzed Spiro Indenyl Benzoxazine Synthesis via C-H Activation/Annulation of 3-Aryl-2H-Benzo[b][1,4]oxazines and Alkynes". . p. 4542 - 4546. Retrieved 2020.
• 2、 Gandeepan, Parthasarathy,Rajamalli, Pachaiyappan,Cheng, Chien-Hong. "Rhodium(III)-catalyzed [4+1] annulation of aromatic and vinylic carboxylic acids with allenes: An efficient method towards vinyl-substituted phthalides and 2-furanones". . p. 9198 - 9203. Retrieved 2015.
• 3、 Gandeepan, Parthasarathy,Rajamalli, Pachaiyappan,Cheng, Chien-Hong. "Diastereoselective [3+2] Annulation of Aromatic/Vinylic Amides with Bicyclic Alkenes through Cobalt-Catalyzed C-H Activation and Intramolecular Nucleophilic Addition". . p. 4308 - 4311. Retrieved 2016.
• 4、 Suga, Takuya,Saitou, Takanobu,Takaya, Jun,Iwasawa, Nobuharu. "Mechanistic study of the rhodium-catalyzed carboxylation of simple aromatic compounds with carbon dioxide". . p. 1454 - 1462. Retrieved 2017.
• 5、 Liang, Xiao,Xiong, Mingteng,Zhu, Heping,Shi, Keqiang,Zhou, Yifeng,Pan, Yuanjiang. "Copper/Palladium Bimetallic System for the Synthesis of Isobenzofuranones through [4 + 1] Annulation between Propiophenones and Benzoic Acids". . p. 9568 - 9573. Retrieved 2020.
• 6、 Park, Kwihwan,Ito, Naoya,Yamada, Tsuyoshi,Sajiki, Hironao. "Efficient continuous-flow HD exchange reaction of aromatic nuclei in D2O/2-PrOH mixed solvent in a catalyst cartridge packed with platinum on carbon beads". supporting information. p. 600 - 605. Retrieved 2021/03/29.
• 7、 Zhang, Guoxiang,Zhang, Zongnan,Zeng, Rong. "Photoinduced FeCl3-Catalyzed Alkyl Aromatics Oxidation toward Degradation of Polystyrene at Room Temperature?". supporting information. p. 3225 - 3230. Retrieved 2021/09/28.