Cas no 61441-07-4 (1,3-Benzodioxole-5-carboxylic acid, 6-(2-methylphenyl)-, methyl ester)
61441-07-4 structure
Product Name:1,3-Benzodioxole-5-carboxylic acid, 6-(2-methylphenyl)-, methyl ester
CAS No:61441-07-4
MF:C16H14O4
MW:270.279964923859
CID:479337
PubChem ID:12308108
Update Time:2025-04-19
1,3-Benzodioxole-5-carboxylic acid, 6-(2-methylphenyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzodioxole-5-carboxylic acid, 6-(2-methylphenyl)-, methyl ester
- methyl 6-(2-methylphenyl)-1,3-benzodioxole-5-carboxylate
- 61441-07-4
- DTXSID80487072
-
- Inchi： 1S/C16H14O4/c1-10-5-3-4-6-11(10)12-7-14-15(20-9-19-14)8-13(12)16(17)18-2/h3-8H,9H2,1-2H3
- InChI Key： YWKHERUROFKMAP-UHFFFAOYSA-N
- SMILES： O1COC2=CC(C(=O)OC)=C(C=C12)C1C=CC=CC=1C
Computed Properties
- Exact Mass: 270.08922
- Monoisotopic Mass: 270.08920892g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 20
- Rotatable Bond Count: 3
- Complexity: 356
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.6
- Topological Polar Surface Area: 44.8?2
Experimental Properties
- PSA: 44.76
1,3-Benzodioxole-5-carboxylic acid, 6-(2-methylphenyl)-, methyl ester Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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