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139746-29-5 | 9-Phenanthreneacetic acid, α-oxo-, ethyl ester
CAS No: 139746-29-5 Catalog No: AG001BND MDL No:MFCD09801437
Product Description
Catalog Number:
AG001BND
Chemical Name:
9-Phenanthreneacetic acid, α-oxo-, ethyl ester
CAS Number:
139746-29-5
Molecular Formula:
C18H14O3
Molecular Weight:
278.3020
MDL Number:
MFCD09801437
IUPAC Name:
ethyl 2-oxo-2-phenanthren-9-ylacetate
InChI:
InChI=1S/C18H14O3/c1-2-21-18(20)17(19)16-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16/h3-11H,2H2,1H3
InChI Key:
RDMOHFCKCJWTCG-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=O)c1cc2ccccc2c2c1cccc2
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.094g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
278.307g/mol
Monoisotopic Mass:
278.094g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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