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874-97-5 | 3-Cyanobenzyl alcohol
CAS No: 874-97-5 Catalog No: AG003JC7 MDL No:MFCD01321087
Product Description
Catalog Number:
AG003JC7
Chemical Name:
3-Cyanobenzyl alcohol
CAS Number:
874-97-5
Molecular Formula:
C8H7NO
Molecular Weight:
133.1473
MDL Number:
MFCD01321087
IUPAC Name:
3-(hydroxymethyl)benzonitrile
InChI:
InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2
InChI Key:
PCOFIIVWHXIDGT-UHFFFAOYSA-N
SMILES:
OCc1cccc(c1)C#N
Properties
Complexity:
147
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
133.053g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
133.15g/mol
Monoisotopic Mass:
133.053g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| 3,3'-{1,1'-Methyl-enebis[naphthalene-2,1-diylbis(oxymethyl-ene)]}dibenzonitrile. | Acta crystallographica. Section E, Structure reports online 20080601 |
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