Cas no 61314-42-9 (Isoxazole, 3,4-dimethyl-5-(3-methylphenyl)-)
61314-42-9 structure
Product Name:Isoxazole, 3,4-dimethyl-5-(3-methylphenyl)-
CAS No:61314-42-9
MF:C12H13NO
MW:187.237723112106
CID:484500
PubChem ID:71396996
Update Time:2025-04-19
Isoxazole, 3,4-dimethyl-5-(3-methylphenyl)- Chemical and Physical Properties
Names and Identifiers
-
- Isoxazole, 3,4-dimethyl-5-(3-methylphenyl)-
- 3,4-dimethyl-5-(3-methylphenyl)-1,2-oxazole
- 61314-42-9
- DTXSID90818515
- 3,4-Dimethyl-5-(m-tolyl)isoxazole
- Z2787479649
-
- Inchi： 1S/C12H13NO/c1-8-5-4-6-11(7-8)12-9(2)10(3)13-14-12/h4-7H,1-3H3
- InChI Key： RKPYUOUVRYIKEV-UHFFFAOYSA-N
- SMILES： O1C(C2C=CC=C(C)C=2)=C(C)C(C)=N1
Computed Properties
- Exact Mass: 187.09979
- Monoisotopic Mass: 187.099714038g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 195
- 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: 3.2
- Topological Polar Surface Area: 26?2
Experimental Properties
- PSA: 26.03
Isoxazole, 3,4-dimethyl-5-(3-methylphenyl)- Related Literature
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Chandran Rajendran,Govindaswamy Satishkumar,Charlotte Lang,Eric M. Gaigneaux Catal. Sci. Technol., 2020,10, 2583-2592
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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Michael Kappl,Paul M. Young,Daniela Traini,Sanyog Jain RSC Adv., 2016,6, 25789-25798
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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