Cas no 76112-08-8 (Isoxazole, 5-(3-chlorophenyl)-3-(4-methylphenyl)-)
76112-08-8 structure
Product Name:Isoxazole, 5-(3-chlorophenyl)-3-(4-methylphenyl)-
CAS No:76112-08-8
MF:C16H12ClNO
MW:269.725583076477
CID:538339
PubChem ID:10901652
Update Time:2025-04-19
Isoxazole, 5-(3-chlorophenyl)-3-(4-methylphenyl)- Chemical and Physical Properties
Names and Identifiers
-
- Isoxazole, 5-(3-chlorophenyl)-3-(4-methylphenyl)-
- 5-(3-chlorophenyl)-3-(4-methylphenyl)-1,2-oxazole
- 76112-08-8
- DTXSID30447782
- 5-(3-Chlorophenyl)-3-(p-tolyl)isoxazole
- SCHEMBL17084389
-
- Inchi： 1S/C16H12ClNO/c1-11-5-7-12(8-6-11)15-10-16(19-18-15)13-3-2-4-14(17)9-13/h2-10H,1H3
- InChI Key： KNQSLBPOFOODGE-UHFFFAOYSA-N
- SMILES： ClC1=CC=CC(=C1)C1=CC(C2C=CC(C)=CC=2)=NO1
Computed Properties
- Exact Mass: 269.06086
- Monoisotopic Mass: 269.0607417g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 19
- Rotatable Bond Count: 2
- Complexity: 291
- 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: 4.7
- Topological Polar Surface Area: 26?2
Experimental Properties
- PSA: 26.03
Isoxazole, 5-(3-chlorophenyl)-3-(4-methylphenyl)- Related Literature
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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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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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