Cas no 89721-12-0 (Isoquinoline, 3-chloro-6-methyl-1-phenyl-)
89721-12-0 structure
Product Name:Isoquinoline, 3-chloro-6-methyl-1-phenyl-
CAS No:89721-12-0
MF:C16H12ClN
MW:253.726182937622
CID:591655
PubChem ID:71325802
Update Time:2025-04-19
Isoquinoline, 3-chloro-6-methyl-1-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- Isoquinoline, 3-chloro-6-methyl-1-phenyl-
- 3-chloro-6-methyl-1-phenylisoquinoline
- 89721-12-0
- DTXSID90755077
-
- Inchi： 1S/C16H12ClN/c1-11-7-8-14-13(9-11)10-15(17)18-16(14)12-5-3-2-4-6-12/h2-10H,1H3
- InChI Key： SYOIZOTUOOHDPU-UHFFFAOYSA-N
- SMILES： ClC1=CC2C=C(C)C=CC=2C(C2C=CC=CC=2)=N1
Computed Properties
- Exact Mass: 253.0658271g/mol
- Monoisotopic Mass: 253.0658271g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 18
- Rotatable Bond Count: 1
- Complexity: 274
- 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: 5.1
- Topological Polar Surface Area: 12.9?2
Isoquinoline, 3-chloro-6-methyl-1-phenyl- Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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