Cas no 121950-18-3 (2-Benzothiazoleacetonitrile,a-hydroxy-)
121950-18-3 structure
Product Name:2-Benzothiazoleacetonitrile,a-hydroxy-
CAS No:121950-18-3
MF:C9H6N2OS
MW:190.221740245819
CID:104620
Update Time:2024-01-24
2-Benzothiazoleacetonitrile,a-hydroxy- Chemical and Physical Properties
Names and Identifiers
-
- 2-Benzothiazoleacetonitrile,a-hydroxy-
- 2-Benzothiazoleacetonitrile,alpha-hydroxy-(9CI)
- 2-Benzothiazoleacetonitrile, α-hydroxy-
-
- Inchi： 1S/C9H6N2OS/c10-5-7(12)9-11-6-3-1-2-4-8(6)13-9/h1-4,7,12H
- InChI Key： LJQHCEOLDPXPJF-UHFFFAOYSA-N
- SMILES： C(#N)C(C1=NC2=CC=CC=C2S1)O
Computed Properties
- Exact Mass: 190.02018
- Monoisotopic Mass: 190.02
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 237
- 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: 85.2A^2
Experimental Properties
- Density: 1.455±0.06 g/cm3(Predicted)
- Boiling Point: 370.2±32.0 °C(Predicted)
- PSA: 56.91
- pka: 8.81±0.20(Predicted)
2-Benzothiazoleacetonitrile,a-hydroxy- Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Ni-Na Sun,Fengli Qu,Xiaobing Zhang,Shufang Zhang,Jinmao You Analyst, 2015,140, 1827-1831
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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