BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

4-Chlorophenol

Graphical representations:

4-Chlorophenol image

Molecular Formula: C6 H5 O Cl

Natural Isotopic Abundance Mass: 128.5563

Mono-Isotopic Molecular Masses:

  • C12N14: 128.0028924926
  • C13N14: 134.0230215194
  • C12N15: 128.0028924926
  • C13N15: 134.0230215194

InCHi String: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H

canonical and isomeric SMILES: C1=CC(=CC=C1O)Cl

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
4-chlorophenol

PubChem Substance (SID):   85165248   6757605   11494753
PubChem Compound (CID):   4684
KEGG: Compound ID   D00149
CAS Registry IDs:   106-48-9   1193-00-6   1121-74-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 35826_RIEDEL   ChEBI CHEBI:28078   ChemBank Spectrum_000939   HSDB 1414   ChemIDplus 000106489   ChemSpider 11389136   EINECS 203-402-6   CCRIS 642   NMRShiftDB 10015949   EPA DSSTox 1871   ZINC ZINC00001885   UM-BBD c0295   ChemDB 3968010   NIST Chemistry WebBook 241635131

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.