Cas no 118251-97-1 (1,2-Benzisoxazole,3,4,6-trimethyl-)
118251-97-1 structure
Product Name:1,2-Benzisoxazole,3,4,6-trimethyl-
CAS No:118251-97-1
MF:C10H11NO
MW:161.200442552567
CID:131812
PubChem ID:18683301
Update Time:2025-04-19
1,2-Benzisoxazole,3,4,6-trimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzisoxazole,3,4,6-trimethyl-
- 1,2-Benzisoxazole,3,4,6-trimethyl-(9CI)
- 118251-97-1
- 3,4,6-Trimethylbenzo[d]isoxazole
- 3,4,6-TRIMETHYL-1,2-BENZOXAZOLE
-
- Inchi： 1S/C10H11NO/c1-6-4-7(2)10-8(3)11-12-9(10)5-6/h4-5H,1-3H3
- InChI Key： MQNLOSUZXRWPIB-UHFFFAOYSA-N
- SMILES： O1C2C=C(C)C=C(C)C=2C(C)=N1
Computed Properties
- Exact Mass: 161.08413
- Monoisotopic Mass: 161.084063974g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 0
- Complexity: 171
- 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: 2.8
- Topological Polar Surface Area: 26?2
Experimental Properties
- PSA: 26.03
1,2-Benzisoxazole,3,4,6-trimethyl- Related Literature
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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