Cas no 102741-52-6 (1,2-Benzisoxazole-3-methanol,6-nitro-)
102741-52-6 structure
Product Name:1,2-Benzisoxazole-3-methanol,6-nitro-
CAS No:102741-52-6
MF:C8H6N2O4
MW:194.144241809845
CID:125226
PubChem ID:56604947
Update Time:2025-04-18
1,2-Benzisoxazole-3-methanol,6-nitro- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzisoxazole-3-methanol,6-nitro-
- (6-nitro-1,2-benzoxazol-3-yl)methanol
- 1,2-Benzisoxazole-3-methanol,6-nitro
- 6-nitrobenzisoxazol-3-ylmethanol
- BEN177
- 1,2-Benzisoxazole-3-methanol, 6-nitro-
- (6-Nitrobenzo[d]isoxazol-3-yl)methanol
- DTXSID50717858
- 102741-52-6
- FT-0750837
-
- Inchi： 1S/C8H6N2O4/c11-4-7-6-2-1-5(10(12)13)3-8(6)14-9-7/h1-3,11H,4H2
- InChI Key： WOTLJABKEIVBCC-UHFFFAOYSA-N
- SMILES： O1C2C=C(C=CC=2C(CO)=N1)[N+](=O)[O-]
Computed Properties
- Exact Mass: 194.03300
- Monoisotopic Mass: 194.03275668g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 230
- 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: 0.7
- Topological Polar Surface Area: 92.1?2
Experimental Properties
- PSA: 92.08000
- LogP: 1.75150
1,2-Benzisoxazole-3-methanol,6-nitro- Related Literature
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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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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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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