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Home > Aldehydes > 869496-64-0
869496-64-0 | 3-(4-Nitrophenyl)isoxazole-5-carbaldehyde
CAS No: 869496-64-0 Catalog No: AG004O7C MDL No:MFCD06738498
Product Description
Catalog Number:
AG004O7C
Chemical Name:
3-(4-Nitrophenyl)isoxazole-5-carbaldehyde
CAS Number:
869496-64-0
Molecular Formula:
C10H6N2O4
Molecular Weight:
218.1656
MDL Number:
MFCD06738498
IUPAC Name:
3-(4-nitrophenyl)-1,2-oxazole-5-carbaldehyde
InChI:
InChI=1S/C10H6N2O4/c13-6-9-5-10(11-16-9)7-1-3-8(4-2-7)12(14)15/h1-6H
InChI Key:
PCXOGUGVSIMPSD-UHFFFAOYSA-N
SMILES:
O=Cc1onc(c1)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.033g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.168g/mol
Monoisotopic Mass:
218.033g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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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