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114195-16-3 | 1,2-Benzisoxazole, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-ethyl-
CAS No: 114195-16-3 Catalog No: AG000ARW MDL No:
Product Description
Catalog Number:
AG000ARW
Chemical Name:
1,2-Benzisoxazole, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-ethyl-
CAS Number:
114195-16-3
Molecular Formula:
C16H11ClF3NO2
Molecular Weight:
341.7122
IUPAC Name:
5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,2-benzoxazole
InChI:
InChI=1S/C16H11ClF3NO2/c1-2-13-11-8-10(4-6-14(11)23-21-13)22-15-5-3-9(7-12(15)17)16(18,19)20/h3-8H,2H2,1H3
InChI Key:
IUIIINXTFWIJGB-UHFFFAOYSA-N
SMILES:
CCc1noc2c1cc(cc2)Oc1ccc(cc1Cl)C(F)(F)F
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.043g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
341.714g/mol
Monoisotopic Mass:
341.043g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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