4-Methyl-3,4-Dihydro-2H-1,4-Benzoxazine-7-Carbaldehyde

Base Information

• Chemical Name: 4-Methyl-3,4-Dihydro-2H-1,4-Benzoxazine-7-Carbaldehyde
• CAS No.: 141103-93-7
• Molecular Formula: C10H11 N O2
• Molecular Weight: 177.203
• Hs Code.: 2934999090
• European Community (EC) Number: 889-795-0
• DSSTox Substance ID: DTXSID40380050
• Wikidata: Q82170077
• ChEMBL ID: CHEMBL1650267
• Mol file: 141103-93-7.mol

Synonyms:141103-93-7;4-Methyl-3,4-Dihydro-2H-1,4-Benzoxazine-7-Carbaldehyde;4-Methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;2H-1,4-Benzoxazine-7-carboxaldehyde, 3,4-dihydro-4-methyl-;4-Methyl-2,3-dihydro-2H-1,4-benzoxazine-7-carbaldehyde;2H-1,4-Benzoxazine-7-carboxaldehyde,3,4-dihydro-4-methyl-;SCHEMBL1418463;CHEMBL1650267;3,4-Dihydro-4-methyl-2H-1,4-benzoxazine-7-carboxaldehyde;DTXSID40380050;MFCD02681912;AKOS006227824;AS-8186;CS-0187036;FT-0619026;C72619;A885706;W-205547;4-methyl-3,4-dihydro-2H-benzo[1,4]oxazine-7-carbaldehyde;4-Methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbaldehyde, AldrichCPR

Chemical Property of 4-Methyl-3,4-Dihydro-2H-1,4-Benzoxazine-7-Carbaldehyde

Chemical Property:

• Vapor Pressure: 0.000112mmHg at 25°C
• Melting Point: 53℃
• Boiling Point: 336.5°Cat760mmHg
• PKA: 2.57±0.20(Predicted)
• Flash Point: 157.3°C
• PSA: 29.54000
• Density: 1.181g/cm³
• LogP: 1.39270
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 177.078978594
• Heavy Atom Count: 13
• Complexity: 195

Purity/Quality:

99%, ^*data from raw suppliers

4-Methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38-52
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCOC2=C1C=CC(=C2)C=O

Technology Process of 4-Methyl-3,4-Dihydro-2H-1,4-Benzoxazine-7-Carbaldehyde

There total 4 articles about 4-Methyl-3,4-Dihydro-2H-1,4-Benzoxazine-7-Carbaldehyde 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: 100.0%

N,N-dimethyl-formamide (68-12-2,33513-42-7) + 7-bromo-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine (154264-95-6) → 4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carbaldehyde (141103-93-7)

Guidance literature:

7-bromo-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 1h;

N,N-dimethyl-formamide; In tetrahydrofuran; at -78 - 20 ℃; for 2h;

Reference yield: 78.0%

4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine (77901-22-5) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carbaldehyde (141103-93-7)

Guidance literature:

With trichlorophosphate;

DOI:10.3987/COM-93-6523

Reference yield:

benzoxazole (273-53-0,29791-96-6) → 4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carbaldehyde (141103-93-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 100 percent / NaBH₄, AcOH / tetrahydrofuran / 18 h

2: K₂CO₃ / acetone; H₂O / 72 h / Heating

3: 78 percent / POCl₃

With sodium tetrahydroborate; potassium carbonate; acetic acid; trichlorophosphate; In tetrahydrofuran; water; acetone;

DOI:10.3987/COM-93-6523

upstream raw materials:

4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine

N,N-dimethyl-formamide

benzoxazole

o-(N-methylamino)phenol

Downstream raw materials:

(4-Methyl-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-methanol

(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)(2-phenyl-1,3-dithian-2-yl)methanol

(S,E)-2-cyano-3-(4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-7-yl)-N-(1-phenylethyl)acrylamide

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