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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4,4-dichlorobenzophenone

Graphical representations:

4,4-dichlorobenzophenone image

View large 3D structure

Molecular Formula: C13 H8 O Cl2

Natural Isotopic Abundance Mass: 251.10802

Mono-Isotopic Molecular Masses:

  • C12N14: 249.9952202989
  • C13N14: 263.0388331903
  • C12N15: 249.9952202989
  • C13N15: 263.0388331903

InChI String: InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H

canonical and isomeric SMILES: C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME: PUBCHEM iupac TRADITIONAL NAME
bis(4-chlorophenyl)methanone

PubChem Substance (SID):   10412559   10537751   1094729
PubChem Compound (CID):   7034
KEGG: Compound ID   C06643
CAS Registry IDs:   90-98-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Beilstein Handbook Reference 4-07-00-01376   ChemDB 6653002   ChemIDplus 000090982   ChemSpider 13882979   DTP/NCI 8787   EINECS 202-030-1   MDL MFCD00000623   MMCD cq_03818   NIAID 017951   NIST 2610310883   NIST Chemistry WebBook 2610310883   Sigma-Aldrich 113700_ALDRICH   UM-BBD c0504   ZINC ZINC00388094

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773