Cas no 63429-98-1 (Benzene, 1,5-dichloro-2-isothiocyanato-4-methyl-)
63429-98-1 structure
Product Name:Benzene, 1,5-dichloro-2-isothiocyanato-4-methyl-
CAS No:63429-98-1
MF:C8H5Cl2NS
MW:218.102998495102
CID:1658824
PubChem ID:85897731
Update Time:2025-04-21
Benzene, 1,5-dichloro-2-isothiocyanato-4-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzene, 1,5-dichloro-2-isothiocyanato-4-methyl-
- DTXSID301237534
- 63429-98-1
-
- Inchi： 1S/C8H5Cl2NS/c1-5-2-8(11-4-12)7(10)3-6(5)9/h2-3H,1H3
- InChI Key： DXGHQIQBCYXNDJ-UHFFFAOYSA-N
- SMILES： ClC1=CC(=C(C=C1C)N=C=S)Cl
Computed Properties
- Exact Mass: 216.95215
- Monoisotopic Mass: 216.9519757g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 203
- 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: 4.9
- Topological Polar Surface Area: 44.4?2
Experimental Properties
- PSA: 12.36
Benzene, 1,5-dichloro-2-isothiocyanato-4-methyl- Related Literature
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
-
Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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