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Wittifuran X structure
Wittifuran X structure

Wittifuran X

Iupac Name:5-(6-hydroxy-5-methoxy-1-benzofuran-2-yl)benzene-1,3-diol
CAS No.: 1309478-07-6
Molecular Weight:272.256
Modify Date.: 2022-11-22 17:47
1. Names and Identifiers
1.1 Name
Wittifuran X
1.2 Synonyms

1,3-Benzenediol, 5-(6-hydroxy-5-methoxy-2-benzofuranyl)- 5-(6-Hydroxy-5-methoxy-1-benzofuran-2-yl)-1,3-benzenediol 5-(6-Hydroxy-5-methoxy-2-benzofuranyl)-1,3-benzenediol Wittifuran X( Wittifuran X)

1.3 CAS No.
1309478-07-6
1.4 CID
73336232
1.5 Molecular Formula
C15H12O5 (isomer)
1.6 Inchi
InChI=1S/C15H12O5/c1-19-15-5-9-4-13(20-14(9)7-12(15)18)8-2-10(16)6-11(17)3-8/h2-7,16-18H,1H3
1.7 InChkey
STYZEEPLURADAI-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)O
1.9 Isomers Smiles
COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)O
2. Properties
2.1 Density
1.4±0.1 g/cm3
2.1 Boiling point
392.4±32.0 °C at 760 mmHg
2.1 Refractive index
1.694
2.1 Flash Point
191.1±25.1 °C
2.1 PSA
83.06000
2.1 logP
3.22520
2.1 Color/Form
Powder
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

4. Computational chemical data
  • Molecular Weight: 272.256g/mol
  • Molecular Formula: C15H12O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.9
  • Exact Mass: 272.06847348
  • Monoisotopic Mass: 272.06847348
  • Complexity: 326
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 83.1
  • Heavy Atom Count: 20
  • 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: AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgB9AAAGgAACAAADASAmAIyBsAABkCIAqBSAAACCAAkIAAAiAEGiMgNJzaGNRqCeWOl4BULuYfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==
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