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146335-23-1 | Benzonitrile, 3,5-bis(hydroxymethyl)-
CAS No: 146335-23-1 Catalog No: AG001DWQ MDL No:
Product Description
Catalog Number:
AG001DWQ
Chemical Name:
Benzonitrile, 3,5-bis(hydroxymethyl)-
CAS Number:
146335-23-1
Molecular Formula:
C9H9NO2
Molecular Weight:
163.1733
IUPAC Name:
3,5-bis(hydroxymethyl)benzonitrile
InChI:
InChI=1S/C9H9NO2/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,11-12H,5-6H2
InChI Key:
WOMKDGDCCWYUDN-UHFFFAOYSA-N
SMILES:
OCc1cc(CO)cc(c1)C#N
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.063g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
163.176g/mol
Monoisotopic Mass:
163.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
64.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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