Cas no 179070-85-0 (1-(1,2-Benzisoxazol-3-yl)ethanol)
179070-85-0 structure
Product Name:1-(1,2-Benzisoxazol-3-yl)ethanol
CAS No:179070-85-0
MF:C9H9NO2
MW:163.173262357712
CID:113076
PubChem ID:19068200
Update Time:2024-02-29
1-(1,2-Benzisoxazol-3-yl)ethanol Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzisoxazole-3-methanol,a-methyl-
- 1,2-Benzisoxazole-3-methanol,-alpha--methyl-(9CI)
- 1-(1,2-benzisoxazol-3-yl)ethanol
- 1,2-Benzisoxazole-3-methanol, alpha-methyl-
- RRIWYNSAPMIMPN-UHFFFAOYSA-N
- 1-(1,2-Benzisoxazol-3-yl)ethanol
-
- Inchi： 1S/C9H9NO2/c1-6(11)9-7-4-2-3-5-8(7)12-10-9/h2-6,11H,1H3
- InChI Key： RRIWYNSAPMIMPN-UHFFFAOYSA-N
- SMILES： O1C2C=CC=CC=2C(C(C)O)=N1
Computed Properties
- Exact Mass: 163.063
- Monoisotopic Mass: 163.063
- 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 : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 46.3
- XLogP3: 1.3
1-(1,2-Benzisoxazol-3-yl)ethanol Related Literature
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
-
Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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