Benzaldehyde

Base Information

• Chemical Name: Benzaldehyde
• CAS No.: 10383-90-1
• Molecular Formula: C7H6O
• Molecular Weight: 107.113
• European Community (EC) Number: 202-860-4,640-369-0,693-271-5
• ICSC Number: 0102
• NSC Number: 7917
• UN Number: 1990
• UNII: TA269SD04T
• DSSTox Substance ID: DTXSID8039241
• Nikkaji Number: J4.010J
• Wikipedia: Benzaldehyde
• Wikidata: Q372524
• NCI Thesaurus Code: C2591
• RXCUI: 1314334
• Metabolomics Workbench ID: 38822
• ChEMBL ID: CHEMBL15972
• Mol file: 10383-90-1.mol

Synonyms:benzaldehyde;benzaldehyde, formyl-(14)C-labeled

Chemical Property of Benzaldehyde

Chemical Property:

• Melting Point: -26 °C
• Refractive Index: n20/D 1.545(lit.)
• Boiling Point: 178-179 °C
• Flash Point: 145 °F
• PSA: 17.07000
• Density: 1.049 g/cm³
• LogP: 1.49910
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 106.041864811
• Heavy Atom Count: 8
• Complexity: 72.5
• Transport DOT Label: Class 9

Purity/Quality:

98%,99%, ^*data from raw suppliers

Benzaldehyde-(carbonyl-13C) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38-40-42/43
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Benzaldehydes
• Canonical SMILES: C1=CC=C(C=C1)C=O
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes.

Technology Process of Benzaldehyde

There total 13 articles about Benzaldehyde 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%

[α-13C]-benzyl alcohol (54522-91-7) → (13)C-benzaldehyde (10383-90-1)

Guidance literature:

With Dess-Martin periodane;

DOI:10.1016/0040-4039(96)01117-3

Reference yield: 74.0%

carbon dioxide (1111-72-4) + phenylmagnesium bromide → (13)C-benzaldehyde (10383-90-1)

Guidance literature:

DOI:10.1002/hlca.19800630849

Reference yield: 41.0%

[(13)CO]-α,α'-dimethyldeoxybenzoin (77956-18-4) → Isopropylbenzene (98-82-8) + (13)C-benzaldehyde (10383-90-1) + dicumene (1889-67-4) + isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6)

Guidance literature:

With cetyltrimethylammonium chloride; In water; at 20 - 25 ℃; Quantum yield; Irradiation; isotope effect, cage effect;

DOI:10.1021/ja00404a037

upstream raw materials:

[α-13C]-benzyl alcohol

1-(13C)benzoic acid

[α-13C]benzoyl chloride

carbon dioxide

Downstream raw materials:

[1-13C]-1-phenyl-4-p-tolyl-2-butyne-1,4-diol

1,2-¹³C-benzoin

(E)-2-phenyl-4-benzylidene-5(4H)-oxazolone-6-13C

(E)-α-benzamidocinnamic acid-3-13C

Refernces

• 1、 An, Wan-Kai,Han, Man-Yi,Wang, Chang-An,Yu, Si-Min,Zhang, Yuan,Bai, Shi,Wang, Wei. "Insights into the asymmetric heterogeneous catalysis in porous organic polymers: Constructing A TADDOL-Embedded chiral catalyst for studying the structure-activity relationship[ ]". . p. 11019 - 11028,10. Retrieved 2014.
• 2、 Yamataka, Hiroshi,Shimizu, Makoto,Mishima, Masaaki. "Reaction of magnesium pinacolone enolate with benzaldehyde: Polar or ET mechanism?". . p. 127 - 129. Retrieved 2002.
• 3、 Kepler et al.. "". . p. 683,685. Retrieved 1974.
• 4、 West, Thomas H.,Walden, Daniel M.,Taylor, James E.,Brueckner, Alexander C.,Johnston, Ryne C.,Cheong, Paul Ha-Yeon,Lloyd-Jones, Guy C.,Smith, Andrew D.. "Catalytic Enantioselective [2,3]-Rearrangements of Allylic Ammonium Ylides: A Mechanistic and Computational Study". supporting information. p. 4366 - 4375. Retrieved 2017/04/04.
• 5、 Wang, Pan,Feng, Liang-Wen,Wang, Lijia,Li, Jun-Fang,Liao, Saihu,Tang, Yong. "Asymmetric 1,2-Perfluoroalkyl Migration: Easy Access to Enantioenriched α-Hydroxy-α-perfluoroalkyl Esters". . p. 4626 - 4629. Retrieved 2015/04/27.