Cas no 124433-95-0 (4-chloro-1-Phthalazinecarbonitrile)
124433-95-0 structure
Product Name:4-chloro-1-Phthalazinecarbonitrile
CAS No:124433-95-0
MF:C9H4ClN3
MW:189.601160049438
CID:1102925
PubChem ID:85604736
Update Time:2025-04-20
4-chloro-1-Phthalazinecarbonitrile Chemical and Physical Properties
Names and Identifiers
-
- 4-chloro-1-Phthalazinecarbonitrile
- 4-Chlorophthalazine-1-carbonitrile
- 124433-95-0
-
- Inchi： 1S/C9H4ClN3/c10-9-7-4-2-1-3-6(7)8(5-11)12-13-9/h1-4H
- InChI Key： BXSIRYRJNJTEMQ-UHFFFAOYSA-N
- SMILES： ClC1=C2C=CC=CC2=C(C#N)N=N1
Computed Properties
- Exact Mass: 189.00952
- Monoisotopic Mass: 189.009
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 234
- 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
- Topological Polar Surface Area: 49.6A^2
- XLogP3: 2.1
Experimental Properties
- PSA: 49.57
4-chloro-1-Phthalazinecarbonitrile Related Literature
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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