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128064-23-3 | Phenol, 2-(4-methyl-2-oxazolyl)-
CAS No: 128064-23-3 Catalog No: AG000XQH MDL No:
Product Description
Catalog Number:
AG000XQH
Chemical Name:
Phenol, 2-(4-methyl-2-oxazolyl)-
CAS Number:
128064-23-3
Molecular Formula:
C10H9NO2
Molecular Weight:
175.1840
IUPAC Name:
2-(4-methyl-1,3-oxazol-2-yl)phenol
InChI:
InChI=1S/C10H9NO2/c1-7-6-13-10(11-7)8-4-2-3-5-9(8)12/h2-6,12H,1H3
InChI Key:
KKMKCMTWPFTGBE-UHFFFAOYSA-N
SMILES:
Cc1coc(n1)c1ccccc1O
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.063g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
175.187g/mol
Monoisotopic Mass:
175.063g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
46.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Testing electronic structure methods for describing intermolecular H...H interactions in supramolecular chemistry. | Journal of computational chemistry 20040115 |
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