3-Phenyl-1-oxoisochroman

Base Information

• Chemical Name: 3-Phenyl-1-oxoisochroman
• CAS No.: 2674-44-4
• Molecular Formula: C₁₅H₁₂O₂
• Molecular Weight: 224.259
• NSC Number: 97487
• DSSTox Substance ID: DTXSID00294629
• Nikkaji Number: J513.709H
• Mol file: 2674-44-4.mol

Synonyms:2674-44-4;3-Phenyl-1-oxoisochroman;3-Phenyl-3,4-dihydroisocoumarin;3-phenylisochroman-1-one;3-phenyl-3,4-dihydroisochromen-1-one;NSC97487;3,4-Dihydro-3-phenyl-1H-2-benzopyran-1-one;3-phenyl-isochroman-1-one;SCHEMBL6254274;DTXSID00294629;JFDUCKCMZFPKND-UHFFFAOYSA-N;HMS1767E01;NSC-97487;AKOS001145957;AKOS016038077;3-phenyl-3,4-dihydro-1H-2-benzopyran-1-one;3-Phenyl-3,4-dihydro-1H-isochromen-1-one #;Z90444786

Chemical Property of 3-Phenyl-1-oxoisochroman

Chemical Property:

• Vapor Pressure: 1.21E-06mmHg at 25°C
• Boiling Point: 401.1°Cat760mmHg
• Flash Point: 169°C
• PSA: 26.30000
• Density: 1.192g/cm³
• LogP: 3.14080
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 224.083729621
• Heavy Atom Count: 17
• Complexity: 281

Purity/Quality:

97% ^*data from raw suppliers

3,4-DIHYDRO-3-PHENYL-1H-2-BENZOPYRAN-1-ONE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(OC(=O)C2=CC=CC=C21)C3=CC=CC=C3

Technology Process of 3-Phenyl-1-oxoisochroman

There total 62 articles about 3-Phenyl-1-oxoisochroman 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: 95.0%

(E)-2-styrylbenzoic acid (5079-90-3) → 3-phenyl-isochroman-1-one (2674-44-4,146518-60-7)

Guidance literature:

With sulfuric acid; at 0 - 5 ℃; for 0.0833333h;

Reference yield: 94.0%

o-styrylbenzoic acid (60901-21-5,5079-90-3,66374-10-5) → 3-phenyl-isochroman-1-one (2674-44-4,146518-60-7)

Guidance literature:

With calcium(II) bis(trifluoromethanesulfonyl)imide; tert-butylammonium hexafluorophosphate(V); at 80 ℃; for 1h; Sealed tube;

DOI:10.1021/acs.orglett.9b02705

Reference yield: 85.0%

o-<(trimethylsilyl)methyl>benzoic acid (71435-93-3) + benzaldehyde (100-52-7) → 3-phenyl-isochroman-1-one (2674-44-4,146518-60-7)

Guidance literature:

o-<(trimethylsilyl)methyl>benzoic acid; benzaldehyde; With cesium fluoride; In N,N-dimethyl-formamide; at 80 ℃; for 6h; Inert atmosphere; Molecular sieve;

With hydrogenchloride; In water; N,N-dimethyl-formamide; at 20 ℃; for 0.5h; Inert atmosphere; Molecular sieve;

DOI:10.1016/j.tet.2013.05.078

upstream raw materials:

(Z)-2-(2-phenylethenyl)benzoic acid

o-styrylbenzoic acid

2-phenyl-2-o-tolyl-ethylamine

(+/-)-cis-4-chloro-3-phenyl-isochroman-1-one

Downstream raw materials:

o-phenethylbenzoic acid

o-styrylbenzoic acid

2-phenylindene

3-phenyl-isocoumarin

Refernces

• 1、 Spitz, Cédric,Matteudi, Mélanie,Tintori, Guillaume,Broggi, Julie,Terme, Thierry,Vanelle, Patrice. "Metal-Free Addition of Benzyl Halides to Aldehydes Using Super Electron Donors: Access to 3,4-Dihydroisocoumarins and 1,2-Diarylethanols". . p. 15736 - 15742. Retrieved 2020/12/23.
• 2、 Duhamel, Thomas,Mu?iz, Kilian. "Cooperative iodine and photoredox catalysis for direct oxidative lactonization of carboxylic acids". . p. 933 - 936. Retrieved 2019/01/23.