Cas no 102908-41-8 (2,1-Benzisoxazole-3-acetonitrile)
102908-41-8 structure
Product Name:2,1-Benzisoxazole-3-acetonitrile
CAS No:102908-41-8
MF:C9H6N2O
MW:158.15674161911
CID:125343
PubChem ID:57346278
Update Time:2025-04-18
2,1-Benzisoxazole-3-acetonitrile Chemical and Physical Properties
Names and Identifiers
-
- 2,1-Benzisoxazole-3-acetonitrile
- 2-(2,1-benzoxazol-3-yl)acetonitrile
- 2,1-Benzisoxazole-3-acetonitrile(9CI)
- 2-(Benzo[c]isoxazol-3-yl)acetonitrile
- (2,1-Benzoxazol-3-yl)acetonitrile
- DTXSID70721139
- 102908-41-8
- DB-260203
-
- Inchi： 1S/C9H6N2O/c10-6-5-9-7-3-1-2-4-8(7)11-12-9/h1-4H,5H2
- InChI Key： JRVBHNPKMJEHHJ-UHFFFAOYSA-N
- SMILES： O1C(CC#N)=C2C=CC=CC2=N1
Computed Properties
- Exact Mass: 158.04808
- Monoisotopic Mass: 158.048012819g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 208
- 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: 1.4
- Topological Polar Surface Area: 49.8?2
Experimental Properties
- PSA: 49.82
- LogP: 1.89388
2,1-Benzisoxazole-3-acetonitrile Related Literature
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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3. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
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Xu Jie,Deng Xu,Weili Wei RSC Adv., 2019,9, 29149-29153
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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