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13271-86-8 | Isoxazole, 3-(4-methylphenyl)-
CAS No: 13271-86-8 Catalog No: AG00111W MDL No:MFCD08446382
Product Description
Catalog Number:
AG00111W
Chemical Name:
Isoxazole, 3-(4-methylphenyl)-
CAS Number:
13271-86-8
Molecular Formula:
C10H9NO
Molecular Weight:
159.1846
MDL Number:
MFCD08446382
IUPAC Name:
3-(4-methylphenyl)-1,2-oxazole
InChI:
InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10-6-7-12-11-10/h2-7H,1H3
InChI Key:
BRTGAZAKSSGEBJ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)c1ccon1
Properties
Complexity:
141
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
159.068g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
159.188g/mol
Monoisotopic Mass:
159.068g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
26A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| 1-(3-p-Tolyl-isoxazol-5-yl)cyclo-hexa-nol. | Acta crystallographica. Section E, Structure reports online 20091201 |
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