1,4-Diphenyl-1,4-butanediol
Basic information
- CAS
2085-90-7- Standard SMILES
OC(CCC(O)c1ccccc1)c1ccccc1- InChIKey
FPJCDQHWOJGOKB-UHFFFAOYSA-N- Molecular formula
- C16H18O2
- Average molar mass
- 242.31 g/mol
- Monoisotopic mass
- 242.13067981
Names & identifiers
- Preferred name
- 1,4-Diphenyl-1,4-butanediol
- IUPAC
- 1,4-diphenylbutane-1,4-diol
- English name
- 1,4-Diphenylbutane-1,4-diol
- Molecular formula
- C16H18O2
- Molecular weight
- 242.31
Names & synonyms
1,4-Diphenyl-1,4-butanediol2085-90-7DTXSID50302905RefChem:1053316DTXCID302540391,4-diphenylbutane-1,4-diol1,4-Butanediol, 1,4-diphenyl-NSC 154984NSC154984SCHEMBL1298318SCHEMBL3081755CHEMBL4202998
Show more names
FPJCDQHWOJGOKB-UHFFFAOYSA-N1,4-Diphenyl-1,4-butanediol #AKOS017978537NSC-154984
Database identifiers
- CAS
2085-90-7- PubChem CID
- 290779
- DTXSID
DTXSID50302905- ChEMBL
CHEMBL4202998- Nikkaji
- J129.395H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 113 °C · 113 °C
- Boiling point
- 418.5 · 418.5±45.0 °C(Predicted)
- Density
- 1.14 · 1.140±0.06 g/cm3(Predicted)
- pka
- 13.97 · 13.97±0.20(Predicted)
Chemistry & industry
Applications
Uses1,4-Diphenyl-1,4-butanediol is a useful research chemical compound used as a reactant in the preparation of pyrroles by dehydrogenative coupling of diols and amines catalyzed by cobalt pincer complexes.
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Compound notes
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