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26592-92-7 | 9H-Xanthene-9-acetic acid, α-cyano-, ethyl ester
CAS No: 26592-92-7 Catalog No: AG002TT6 MDL No:
Product Description
Catalog Number:
AG002TT6
Chemical Name:
9H-Xanthene-9-acetic acid, α-cyano-, ethyl ester
CAS Number:
26592-92-7
Molecular Formula:
C18H15NO3
Molecular Weight:
293.3166
IUPAC Name:
ethyl 2-cyano-2-(9H-xanthen-9-yl)acetate
InChI:
InChI=1S/C18H15NO3/c1-2-21-18(20)14(11-19)17-12-7-3-5-9-15(12)22-16-10-6-4-8-13(16)17/h3-10,14,17H,2H2,1H3
InChI Key:
LRZYRLIZVIYBMS-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C1c2ccccc2Oc2c1cccc2)C#N
NSC Number:
95953
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.105g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
293.322g/mol
Monoisotopic Mass:
293.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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