Cas no 1005697-84-6 (1-(2-Chloro-6-fluoro-benzyl)-3-isothiocyanato-1H-pyrazole)
1005697-84-6 structure
Product Name:1-(2-Chloro-6-fluoro-benzyl)-3-isothiocyanato-1H-pyrazole
CAS No:1005697-84-6
MF:C11H7ClFN3S
MW:267.709782838821
CID:3058460
PubChem ID:17024728
Update Time:2025-04-21
1-(2-Chloro-6-fluoro-benzyl)-3-isothiocyanato-1H-pyrazole Chemical and Physical Properties
Names and Identifiers
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- 1-(2-Chloro-6-fluoro-benzyl)-3-isothiocyanato-1H-pyrazole
- AKOS000307010
- STK312789
- SCHEMBL2115291
- MKXPGZKIAJYXIM-UHFFFAOYSA-N
- 1-[(2-chloro-6-fluorophenyl)methyl]-3-isothiocyanato-1H-pyrazole
- 1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-pyrazole
- 1005697-84-6
-
- Inchi： 1S/C11H7ClFN3S/c12-9-2-1-3-10(13)8(9)6-16-5-4-11(15-16)14-7-17/h1-5H,6H2
- InChI Key： MKXPGZKIAJYXIM-UHFFFAOYSA-N
- SMILES： ClC1C=CC=C(C=1CN1C=CC(N=C=S)=N1)F
Computed Properties
- Exact Mass: 267.0033243Da
- Monoisotopic Mass: 267.0033243Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 311
- 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: 62.3?2
1-(2-Chloro-6-fluoro-benzyl)-3-isothiocyanato-1H-pyrazole Related Literature
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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