1533425-78-3
2-chloro-1-(3,3-dimethylbut-1-ynyl)-4-isothiocyanatobenzene
Name2-chloro-1-(3,3-dimethylbut-1-ynyl)-4-isothiocyanatobenzene
1Identification
【Name】
2-chloro-1-(3,3-dimethylbut-1-ynyl)-4-isothiocyanatobenzene
【CAS】
【MDL】
【English Synonyms】
【Formula】
C13H12ClNS
【MolWeight】
249.759
【Inchi】
InChI=1S/C13H12ClNS/c1-13(2,3)7-6-10-4-5-11(15-9-16)8-12(10)14/h4-5,8H,1-3H3
【InChIKey】
InChIKey=FGWTWAUUNYZYCU-UHFFFAOYSA-N
【SMILES】
ClC1=C(C=CC(=C1)N=C=S)C#CC(C)(C)C
【MOL File】
2-chloro-1-(3,3-dime….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:0
XLogP3:0.0
Bulk/Fine:
3Material Safety Data Sheet(MSDS)
4CML File
2-chloro-1-(3,3-dimethylbut-1-ynyl)-4-isothiocyanatobenzene.cml