Einecs 248-922-4

Base Information

• Chemical Name: Einecs 248-922-4
• CAS No.: 28237-14-1
• Molecular Formula: C13H13 N O2
• Molecular Weight: 215.252
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80950958
• Mol file: 28237-14-1.mol

Synonyms:EINECS 248-922-4;5-methyl-4-oxa-6-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol;DTXSID80950958;2-methyl-5,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-d][1,3]oxazol-10-ol

Chemical Property of Einecs 248-922-4

Chemical Property:

• Vapor Pressure: 6.12E-06mmHg at 25°C
• Melting Point: 136-138 °C(lit.)
• Boiling Point: 364.1°Cat760mmHg
• PKA: 12.35±0.20(Predicted)
• Flash Point: 174°C
• PSA: 46.26000
• Density: 1.243g/cm³
• LogP: 2.16330
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 215.094628657
• Heavy Atom Count: 16
• Complexity: 258

Purity/Quality:

98%Min ^*data from raw suppliers

9,10-DIHYDRO-2-METHYL-4H-BENZO[5,6]CYCLOHEPT[1,2-D]OXAZOL-4-OL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=NC2=C(O1)C(C3=CC=CC=C3CC2)O

Technology Process of Einecs 248-922-4

There total 3 articles about Einecs 248-922-4 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:

2-methyl-9,10-dihydro-benzo[5,6]cyclohepta[1,2-d]oxazol-4-one (21413-71-8) → 9,10-dihydro-2-methyl-4H-benzo-[5,6]cyclohept[1,2-d]oxazol-4-ol (28237-14-1)

Guidance literature:

With sodium tetrahydroborate; In ethanol; dichloromethane; at 5 ℃; for 5h;

DOI:10.1021/jm00258a018

Reference yield:

8,9-dihydro-7H-benzocycloheptene-5,6-dione 6-oxime (21413-70-7) → 9,10-dihydro-2-methyl-4H-benzo-[5,6]cyclohept[1,2-d]oxazol-4-ol (28237-14-1)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid; acetic anhydride / 1 h / 85 °C

2: NaBH₄ / ethanol; CH₂Cl₂ / 5 h / 5 °C

With sodium tetrahydroborate; In ethanol; dichloromethane; acetic anhydride; acetic acid;

DOI:10.1021/jm00258a018

Reference yield:

→ 9,10-dihydro-2-methyl-4H-benzo-[5,6]cyclohept[1,2-d]oxazol-4-ol (28237-14-1)

Guidance literature:

2-Methyl-9,10-dihydro-4H-benzo<5,6>cyclohepta<1,2-d>oxazol-4-on,NaBH4;

upstream raw materials:

2-methyl-9,10-dihydro-benzo[5,6]cyclohepta[1,2-d]oxazol-4-one

8,9-dihydro-7H-benzocycloheptene-5,6-dione 6-oxime

Downstream raw materials:

C₂₁H₂₁NO₃

C₁₉H₁₆ClNO

C₂₂H₂₁NO₄

C₁₉H₁₅Cl₂NO

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