Cas no 180343-64-0 (2,1-Benzisoxazole-5-carbonitrile,3-methyl-(9CI))
180343-64-0 structure
Product Name:2,1-Benzisoxazole-5-carbonitrile,3-methyl-(9CI)
CAS No:180343-64-0
MF:C9H6N2O
MW:158.15674161911
CID:906840
Update Time:2023-11-19
2,1-Benzisoxazole-5-carbonitrile,3-methyl-(9CI) Chemical and Physical Properties
Names and Identifiers
-
- 2,1-Benzisoxazole-5-carbonitrile,3-methyl-(9CI)
- 3-methylbenzo[c]isoxazole-5-carbonitrile
- CID 83681646
- 2,1-Benzisoxazole-5-carbonitrile, 3-methyl-
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- Inchi： 1S/C9H6N2O/c1-6-8-4-7(5-10)2-3-9(8)11-12-6/h2-4H,1H3
- InChI Key： OBUFRNZDQDRNCG-UHFFFAOYSA-N
- SMILES： O1C(C)=C2C=C(C#N)C=CC2=N1
Computed Properties
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 0
- Complexity: 220
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 2.7
- Topological Polar Surface Area: 49.8
Experimental Properties
- Density: 1.26±0.1 g/cm3(Predicted)
- Boiling Point: 327.5±22.0 °C(Predicted)
- pka: -3.03±0.30(Predicted)
2,1-Benzisoxazole-5-carbonitrile,3-methyl-(9CI) Related Literature
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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3. An all-solid-state imprinted polymer-based potentiometric sensor for determination of bisphenol S?Rongning Liang,Tanji Yin,Ruiqing Yao,Wei Qin RSC Adv., 2016,6, 73308-73312
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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