CAS 121769-18-4 | 5-Isoxazolecarboxaldehyde, 3-(4-chlorophenyl)- | CAS Number 121769-18-4

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121769-18-4 | 5-Isoxazolecarboxaldehyde, 3-(4-chlorophenyl)-

CAS No: 121769-18-4 Catalog No: AG007PNI MDL No:MFCD12196320

Product Description

Catalog Number:

AG007PNI

Chemical Name:

5-Isoxazolecarboxaldehyde, 3-(4-chlorophenyl)-

CAS Number:

121769-18-4

Molecular Formula:

C10H6ClNO2

Molecular Weight:

207.6131

MDL Number:

MFCD12196320

IUPAC Name:

3-(4-chlorophenyl)-1,2-oxazole-5-carbaldehyde

InChI:

InChI=1S/C10H6ClNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)14-12-10/h1-6H

InChI Key:

MZFKKXOVOJMARL-UHFFFAOYSA-N

SMILES:

O=Cc1onc(c1)c1ccc(cc1)Cl

Properties

Complexity:

204

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

207.009g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

207.613g/mol

Monoisotopic Mass:

207.009g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

43.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.5

Literature

Title	Journal
4-(4-Chloro-phen-yl)-5-phenyl-isoxazole.	Acta crystallographica. Section E, Structure reports online 20091001
Discovery of substituted isoxazolecarbaldehydes as potent spermicides, acrosin inhibitors and mild anti-fungal agents.	Human reproduction (Oxford, England) 20050801