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89721-74-4 | 1,2-Benzisothiazole, 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-
CAS No: 89721-74-4 Catalog No: AG00431I MDL No:
Product Description
Catalog Number:
AG00431I
Chemical Name:
1,2-Benzisothiazole, 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-
CAS Number:
89721-74-4
Molecular Formula:
C15H7F3N2O2S
Molecular Weight:
336.2885
IUPAC Name:
5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole
InChI:
InChI=1S/C15H7F3N2O2S/c16-15(17,18)12-6-10(19-8-21)1-3-13(12)22-11-2-4-14-9(5-11)7-20-23-14/h1-7H
InChI Key:
GSJQEPLAXYEBBK-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(c(c1)C(F)(F)F)Oc1ccc2c(c1)cns2
Properties
Complexity:
470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.018g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.288g/mol
Monoisotopic Mass:
336.018g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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