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80790-59-6 | BENZALDEHYDE, 2-ISOCYANATO-
CAS No: 80790-59-6 Catalog No: AG005J8I MDL No:
Product Description
Catalog Number:
AG005J8I
Chemical Name:
BENZALDEHYDE, 2-ISOCYANATO-
CAS Number:
80790-59-6
Molecular Formula:
C8H5NO2
Molecular Weight:
147.1308
IUPAC Name:
2-isocyanatobenzaldehyde
InChI:
InChI=1S/C8H5NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-5H
InChI Key:
SDTQCFPIAPMHFU-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccccc1C=O
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.032g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
147.133g/mol
Monoisotopic Mass:
147.032g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Triarylmethanes, a new class of cx50 inhibitors. | Frontiers in pharmacology 20120101 |
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