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306934-97-4 | Isoxazole, 4-isothiocyanato-5-methyl-3-phenyl-
CAS No: 306934-97-4 Catalog No: AG0030U2 MDL No:MFCD02681976
Product Description
Catalog Number:
AG0030U2
Chemical Name:
Isoxazole, 4-isothiocyanato-5-methyl-3-phenyl-
CAS Number:
306934-97-4
Molecular Formula:
C11H8N2OS
Molecular Weight:
216.2590
MDL Number:
MFCD02681976
IUPAC Name:
4-isothiocyanato-5-methyl-3-phenyl-1,2-oxazole
InChI:
InChI=1S/C11H8N2OS/c1-8-10(12-7-15)11(13-14-8)9-5-3-2-4-6-9/h2-6H,1H3
InChI Key:
KNEFMNKZFBOMNG-UHFFFAOYSA-N
SMILES:
S=C=Nc1c(C)onc1c1ccccc1
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.036g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.258g/mol
Monoisotopic Mass:
216.036g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
70.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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