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84954-08-5 | Benzonitrile, 4-isocyanato-2-methoxy-
CAS No: 84954-08-5 Catalog No: AG004V62 MDL No:
Product Description
Catalog Number:
AG004V62
Chemical Name:
Benzonitrile, 4-isocyanato-2-methoxy-
CAS Number:
84954-08-5
Molecular Formula:
C9H6N2O2
Molecular Weight:
174.1561
IUPAC Name:
4-isocyanato-2-methoxybenzonitrile
InChI:
InChI=1S/C9H6N2O2/c1-13-9-4-8(11-6-12)3-2-7(9)5-10/h2-4H,1H3
InChI Key:
NYLLCPMRFMMUBF-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(c(c1)OC)C#N
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.043g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
174.159g/mol
Monoisotopic Mass:
174.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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