Cas no 53599-88-5 (4-Chloro-5-nitroisoquinoline)
4-Chloro-5-nitroisoquinoline structure
Product Name:4-Chloro-5-nitroisoquinoline
CAS No:53599-88-5
MF:C9H5ClN2O2
MW:208.601200819016
CID:356885
PubChem ID:21979967
Update Time:2025-04-19
4-Chloro-5-nitroisoquinoline Chemical and Physical Properties
Names and Identifiers
-
- 4-Chloro-5-nitroisoquinoline
- Isoquinoline, 4-chloro-5-nitro-
- SCHEMBL2000338
- 53599-88-5
- DTXSID90621102
- INGNEZHNSSPYSA-UHFFFAOYSA-N
-
- Inchi： 1S/C9H5ClN2O2/c10-7-5-11-4-6-2-1-3-8(9(6)7)12(13)14/h1-5H
- InChI Key： INGNEZHNSSPYSA-UHFFFAOYSA-N
- SMILES： ClC1=CN=CC2C=CC=C(C=21)[N+](=O)[O-]
Computed Properties
- Exact Mass: 208.00405
- Monoisotopic Mass: 208.0039551g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 0
- Complexity: 231
- 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: 2.6
- Topological Polar Surface Area: 58.7?2
Experimental Properties
- PSA: 56.03
4-Chloro-5-nitroisoquinoline Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
-
Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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