Cas no 285570-21-0 (Isoquinoline,1,4,7-trichloro-)
Isoquinoline,1,4,7-trichloro- structure
Product Name:Isoquinoline,1,4,7-trichloro-
CAS No:285570-21-0
MF:C9H4Cl3N
MW:232.493759155273
CID:248528
PubChem ID:18698331
Update Time:2024-10-30
Isoquinoline,1,4,7-trichloro- Chemical and Physical Properties
Names and Identifiers
-
- Isoquinoline,1,4,7-trichloro-
- 1,4,7-Trichloroisoquinoline
- Isoquinoline, 1,4,7-trichloro-
- 285570-21-0
- ZKOCWDCPANZRPS-UHFFFAOYSA-N
- G71127
- SCHEMBL6438412
-
- Inchi： 1S/C9H4Cl3N/c10-5-1-2-6-7(3-5)9(12)13-4-8(6)11/h1-4H
- InChI Key： ZKOCWDCPANZRPS-UHFFFAOYSA-N
- SMILES： C1(Cl)C2=C(C=CC(Cl)=C2)C(Cl)=CN=1
Computed Properties
- Exact Mass: 230.94112
- Monoisotopic Mass: 230.940932g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 188
- 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: 4.3
- Topological Polar Surface Area: 12.9?2
Experimental Properties
- Density: 1.523±0.06 g/cm3(Predicted)
- Boiling Point: 334.4±37.0 °C(Predicted)
- PSA: 12.89
- pka: -0.75±0.34(Predicted)
Isoquinoline,1,4,7-trichloro- Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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