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-chloroacetophenone

Graphical representations:

4-chloroacetophenone image

Molecular Formula: C8 H7 O Cl

Natural Isotopic Abundance Mass: 154.59358

Mono-Isotopic Molecular Masses:

  • C12N14: 154.0185425568
  • C13N14: 162.0453812592
  • C12N15: 154.0185425568
  • C13N15: 162.0453812592

InCHi String: InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

canonical and isomeric SMILES: CC(=O)C1=CC=C(C=C1)Cl

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
1-(4-chlorophenyl)ethanone

PubChem Substance (SID):   85165299   8873   607381
PubChem Compound (CID):   7467
KEGG: Compound ID   C06647
CAS Registry IDs:   99-91-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich C19708_ALDRICH   HSDB 2088   ZINC ZINC00896324   ChemIDplus 000099912   UM-BBD c0417   ChemSpider 15471650   EINECS 202-800-7   NMRShiftDB 20036207   NIAID 017941   Beilstein Handbook Reference 4-07-00-00639   ChemDB 6519652   DTP/NCI 6115   NIST Chemistry WebBook 4240369149   MMCD cq_03822   MDL MFCD00000624

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.