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xanthone-2-carboxylic acid structure
xanthone-2-carboxylic acid structure

xanthone-2-carboxylic acid

Iupac Name:9-oxoxanthene-2-carboxylic acid
CAS No.: 40274-67-7
Molecular Weight:240.214
Modify Date.: 2022-11-07 12:59
1. Names and Identifiers
1.1 Name
xanthone-2-carboxylic acid
1.2 Synonyms

9H-Xanthene-2-carboxylic acid, 9-oxo- 9-Oxo-9H-xanthene-2-carboxylic acid 9-OXOXANTHENE-2-CARBOXYLIC ACID Xanthone-2-carboxylic

1.3 CAS No.
40274-67-7
1.4 CID
473472
1.5 Molecular Formula
C14H8O4 (isomer)
1.6 Inchi
InChI=1S/C14H8O4/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H,(H,16,17)
1.7 InChkey
JNPRWSKMJDGYAN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O
1.9 Isomers Smiles
C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O
2. Properties
2.1 Density
1.445
2.1 Boiling point
483.6°C at 760 mmHg
2.1 Refractive index
1.675
2.1 Flash Point
192.9°C
2.1 Precise Quality
240.04200
2.1 PSA
67.51000
2.1 logP
2.64440
2.1 pKa
3.94±0.20(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data
  • Molecular Weight: 240.214g/mol
  • Molecular Formula: C14H8O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 240.04225873
  • Monoisotopic Mass: 240.04225873
  • Complexity: 365
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 63.6
  • Heavy Atom Count: 18
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASAmAAwDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMJjaENRqCeWCk4BEIuYeI7uzuIAACAAAIAABAAAQAABAAAAAAAAAAAA==
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