Cas no 781557-45-7 (1,2-Benzisoxazole-3-methanamine,6-methyl-(9CI))
781557-45-7 structure
Product Name:1,2-Benzisoxazole-3-methanamine,6-methyl-(9CI)
CAS No:781557-45-7
MF:C9H10N2O
MW:162.188501834869
CID:553827
Update Time:2023-11-18
1,2-Benzisoxazole-3-methanamine,6-methyl-(9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzisoxazole-3-methanamine,6-methyl-
- 1,2-Benzisoxazole-3-methanamine,6-methyl-(9CI)
- (6-methylbenzo[d]isoxazol-3-yl)methanamine
- CID 119092786
- 1,2-Benzisoxazole-3-methanamine, 6-methyl-
-
- Inchi： 1S/C9H10N2O/c1-6-2-3-7-8(5-10)11-12-9(7)4-6/h2-4H,5,10H2,1H3
- InChI Key： OWWQLUUOJLZZDV-UHFFFAOYSA-N
- SMILES： O1C2C=C(C)C=CC=2C(CN)=N1
Computed Properties
- Exact Mass: 162.079
- Monoisotopic Mass: 162.079
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 163
- 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
- Topological Polar Surface Area: 52
Experimental Properties
- Density: 1.194±0.06 g/cm3(Predicted)
- Boiling Point: 311.5±27.0 °C(Predicted)
- pka: 7.42±0.29(Predicted)
1,2-Benzisoxazole-3-methanamine,6-methyl-(9CI) Related Literature
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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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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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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