Coumarin 30

Base Information

• Chemical Name: Coumarin 30
• CAS No.: 41044-12-6
• Deprecated CAS: 137373-68-3,54576-78-2,76363-49-0,54576-78-2,76363-49-0
• Molecular Formula: C21H21N3O2
• Molecular Weight: 347.417
• Hs Code.: 2934999090
• European Community (EC) Number: 255-186-8
• NSC Number: 290433
• UNII: CT7C6AR5DD
• DSSTox Substance ID: DTXSID6068272
• Nikkaji Number: J1.220.442F,J294.814A
• ChEMBL ID: CHEMBL1520346
• Mol file: 41044-12-6.mol

Synonyms:Coumarin 30;41044-12-6;7-(diethylamino)-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-2H-chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;7-(Diethylamino)-3-(1-methyl-2-benzimidazolyl)coumarin;2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-;3-(2-N-Methylbenzimidazolyl)-7-N,N-diethylaminocoumarin;CCRIS 4959;EINECS 255-186-8;NSC290433;CT7C6AR5DD;NSC 290433;7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2-benzopyrone;7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one;MLS000106045;MLS002702129;NSC-290433;SMR000103016;7-(DIETHYLAMINO)-3-(1-METHYL-1,3-BENZODIAZOL-2-YL)CHROMEN-2-ONE;COUMARIN30;UNII-CT7C6AR5DD;ChemDiv2_003295;Oprea1_444456;Oprea1_613472;CBDivE_006016;SCHEMBL457303;cid_100335;CHEMBL1520346;DTXSID6068272;BDBM79817;HMS1378F17;HMS2466I04;REGID_FOR_CID_100335;Coumarin 30, Dye content 99 %;MFCD00051349;STK996890;2H-1-Benzopyran-2-one,7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-;AKOS000505564;CID 100335;AS-73053;NCI60_002384;LS-188594;C2837;CS-0094875;FT-0698396;A914213;SR-01000389309;SR-01000389309-1;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)coumarin;3-(N-methyl-benzoimidazol-2-yl)-7-(diethylamino)-coumarin;Coumarin, 7-(diethylamino)-3-(1-methyl-2-benzimidazolyl)-;7-(diethylamino)-3-(1-methyl-2-benzimidazolyl)-1-benzopyran-2-one;7-(diethylamino)-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-2H-chromen-2-one;7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-1-benzopyran-2-one;2-Oxylato-3-(1-methyl-3-azonia-1-aza-1H-indene-2-yl)-7-(diethyliminio)-7H-1-benzopyran

Chemical Property of Coumarin 30

Chemical Property:

• Melting Point: 225-229 °C
• Refractive Index: 1.635
• Boiling Point: 587.976 °C at 760 mmHg
• PKA: 4.70±0.10(Predicted)
• Flash Point: 309.397 °C
• PSA: 51.27000
• Density: 1.223 g/cm³
• LogP: 4.19290
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 347.16337692
• Heavy Atom Count: 26
• Complexity: 560

Purity/Quality:

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

Coumarin 30 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 36/37/38-20/21/22
• Safety Statements: 37/39-26-36

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Dyes -> Coumarin Dyes
• Canonical SMILES: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3C
• Uses: Coumarin 30 is a laser dye for pulsed and CW operation. C30 can form a thin film on p-silicon (p-Si) semiconductor, which can be used to fabricate the aluminum/C30/p-Si based diodes. It can be used as a donor with fluorescein as an acceptor to study the time resolved fluorescence resonance energy transfer (FRET).

Technology Process of Coumarin 30

There total 4 articles about Coumarin 30 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: 81.0%

7-diethylaminocoumarine-3-aldehyde (57597-64-5) + N-methyl-1,2-phenylenediamine (4760-34-3) → 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2Hchromen-2-one (41044-12-6)

Guidance literature:

With sodium hydrogensulfite; In methanol; Reflux;

DOI:10.3184/174751916X14738553653270

Reference yield:

4-(Diethylamino)salicylaldehyde (17754-90-4) → 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2Hchromen-2-one (41044-12-6)

Guidance literature:

Multi-step reaction with 3 steps

1.1: ethanol / 6 h / Reflux

2.1: trichlorophosphate / 0.5 h / 20 °C

2.2: 7 h / 60 °C

3.1: sodium hydrogensulfite / methanol / Reflux

With sodium hydrogensulfite; trichlorophosphate; In methanol; ethanol; 1.1: |Wittig Olefination / 2.1: |Vilsmeier-Haack Formylation / 2.2: |Vilsmeier-Haack Formylation;

DOI:10.3184/174751916X14738553653270

Reference yield:

7-diethylamino-2H-benzopyran-2-one (20571-42-0) → 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2Hchromen-2-one (41044-12-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: trichlorophosphate / 0.5 h / 20 °C

1.2: 7 h / 60 °C

2.1: sodium hydrogensulfite / methanol / Reflux

With sodium hydrogensulfite; trichlorophosphate; In methanol; 1.1: |Vilsmeier-Haack Formylation / 1.2: |Vilsmeier-Haack Formylation;

DOI:10.3184/174751916X14738553653270

upstream raw materials:

7-diethylaminocoumarine-3-aldehyde

N-methyl-1,2-phenylenediamine

4-(Diethylamino)salicylaldehyde

7-diethylamino-2H-benzopyran-2-one

Refernces

• 1、 -. "A secondary battery pack". . . Retrieved 2007/10/05.