2-Phenanthreneethanol, beta-methyl-
Basic information
- CAS
40452-16-2- Standard SMILES
CC(CO)c1ccc2c(ccc3ccccc32)c1- InChIKey
RMMMEPSVCACSHE-UHFFFAOYSA-N- Molecular formula
- C17H16O
- Average molar mass
- 236.31 g/mol
- Monoisotopic mass
- 236.12011513
Names & identifiers
- Preferred name
- 2-Phenanthreneethanol, beta-methyl-
- IUPAC
- 2-phenanthren-2-ylpropan-1-ol
- English name
- β-Methyl-2-phenanthreneethanol
- Molecular formula
- C17H16O
- Molecular weight
- 236.31
Names & synonyms
2-Phenanthreneethanol, beta-methyl-40452-16-2RefChem:1064118beta-Methyl-2-phenanthreneethanolBRN 18735022'-Phenanthryl-2-propan-1-olPropanol, 2-(2-phenanthryl)-2-(PHENANTHREN-2-YL)PROPAN-1-OLSCHEMBL9576783DTXSID90960841β-Methyl-2-phenanthreneethanol2-Phenanthreneethanol, β-methyl-
Database identifiers
- CAS
40452-16-2- PubChem CID
- 218302
- DTXSID
DTXSID90960841- Nikkaji
- J50.000C
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Boiling point
- 421.9 · 421.9±14.0 °C(Predicted)
- Density
- 1.151 · 1.151±0.06 g/cm3(Predicted)
- pka
- 14.79 · 14.79±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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