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Home > Aldehydes > 111616-43-4
111616-43-4 | Benzaldehyde,4-isocyanato-
CAS No: 111616-43-4 Catalog No: AG007SN3 MDL No:
Product Description
Catalog Number:
AG007SN3
Chemical Name:
Benzaldehyde,4-isocyanato-
CAS Number:
111616-43-4
Molecular Formula:
C8H5NO2
Molecular Weight:
147.1308
IUPAC Name:
4-isocyanatobenzaldehyde
InChI:
InChI=1S/C8H5NO2/c10-5-7-1-3-8(4-2-7)9-6-11/h1-5H
InChI Key:
PUINVXGYZJXMMX-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1)C=O
Properties
Complexity:
177
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
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