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77474-62-5 | 1,2-Benzenedicarbonitrile,3-phenoxy-
CAS No: 77474-62-5 Catalog No: AG0053DB MDL No:MFCD00192388
Product Description
Catalog Number:
AG0053DB
Chemical Name:
1,2-Benzenedicarbonitrile,3-phenoxy-
CAS Number:
77474-62-5
Molecular Formula:
C14H8N2O
Molecular Weight:
220.2261
MDL Number:
MFCD00192388
IUPAC Name:
3-phenoxybenzene-1,2-dicarbonitrile
InChI:
InChI=1S/C14H8N2O/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H
InChI Key:
XTWFKMOELYYKGC-UHFFFAOYSA-N
SMILES:
N#Cc1c(cccc1C#N)Oc1ccccc1
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.064g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.231g/mol
Monoisotopic Mass:
220.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
56.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Quantum chemistry calculations of 3-Phenoxyphthalonitrile dye sensitizer for solar cells. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20100915 |
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