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87967-95-1 | 5-Methyl-3-phenylisoxazole-4-carboxaldehyde
CAS No: 87967-95-1 Catalog No: AG003MVN MDL No:MFCD02677714
Product Description
Catalog Number:
AG003MVN
Chemical Name:
5-Methyl-3-phenylisoxazole-4-carboxaldehyde
CAS Number:
87967-95-1
Molecular Formula:
C11H9NO2
Molecular Weight:
187.1947
MDL Number:
MFCD02677714
IUPAC Name:
5-methyl-3-phenyl-1,2-oxazole-4-carbaldehyde
InChI:
InChI=1S/C11H9NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-7H,1H3
InChI Key:
SMSBKEHQYUYAHK-UHFFFAOYSA-N
SMILES:
O=Cc1c(C)onc1c1ccccc1
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.063g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.198g/mol
Monoisotopic Mass:
187.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
43.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Discovery of substituted isoxazolecarbaldehydes as potent spermicides, acrosin inhibitors and mild anti-fungal agents. | Human reproduction (Oxford, England) 20050801 |
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