BMRB

Biological Magnetic Resonance Data Bank


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

Phthalaldehydic Acid

Graphical representations:

Phthalaldehydic acid image

Molecular Formula: C8 H6 O3

Natural Isotopic Abundance Mass: 150.13144

Mono-Isotopic Molecular Masses:

  • C12N14: 150.0316940589
  • C13N14: 158.0585327613
  • C12N15: 150.0316940589
  • C13N15: 158.0585327613

InCHi String: InChI=1S/2C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;9-5-6-3-1-2-4-7(6)8(10)11/h1-4,7,9H;1-5H,(H,10,11)

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-formylbenzoic acid

PUBCHEM iupac TRADITIONAL NAME
phthalaldehydic acid

PUBCHEM iupac SYSTEMATIC NAME
2-methanoylbenzoic acid

PubChem Substance (SID):   85165252   24847258   40715254
PubChem Compound (CID):   16211212
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 116017_ALDRICH   ChemSpider 17339253

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.