BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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4-Hydroxyphenylacetonitrile

Graphical representations:

4-Hydroxyphenylacetonitrile image

Molecular Formula: C8 H7 N O

Natural Isotopic Abundance Mass: 133.14728

Mono-Isotopic Molecular Masses:

  • C12N14: 133.052763852
  • C13N14: 141.0796025544
  • C12N15: 134.0497987452
  • C13N15: 142.0766374476

InCHi String: InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

canonical and isomeric SMILES: C1=CC(=CC=C1CC#N)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-(4-hydroxyphenyl)acetonitrile

PUBCHEM iupac SYSTEMATIC NAME
2-(4-hydroxyphenyl)ethanenitrile

PubChem Substance (SID):   85165230   24862535   10507842
PubChem Compound (CID):   26548
KEGG: Compound ID   C03766
CAS Registry IDs:   14191-95-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 36554_RIEDEL   ChEBI CHEBI:16667   ChemIDplus 014191958   ChemSpider 24729   EINECS 238-046-0   NMRShiftDB 10006042   ZINC ZINC00164447   Beilstein Handbook Reference 4-10-00-00554   ChemDB 4734620   NIST Chemistry WebBook 1951244069

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.