Basic information
- CAS
27827-62-9- Standard SMILES
OC1CN=C(CCc2ccccc2)c2ccccc2OC1- InChIKey
WKEFGSVJSRPUMA-UHFFFAOYSA-N- Molecular formula
- C18H19NO2
- Average molar mass
- 281.3 g/mol
- Monoisotopic mass
- 281.14157885
Names & identifiers
- Preferred name
- 3,4-Dihydro-3-hydroxy-6-phenethyl-1,5-benzoxazocine
- IUPAC
- 6-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazocin-3-ol
- English name
- 3,4-Dihydro-6-phenethyl-2H-1,5-benzoxazocin-3-ol
- Molecular formula
- C18H19NO2
- Molecular weight
- 281.35
Names & synonyms
3,4-Dihydro-3-hydroxy-6-phenethyl-1,5-benzoxazocine27827-62-9BRN 49158812H-1,5-Benzoxazocine, 3,4-dihydro-3-hydroxy-6-phenethyl-2H-1,5-BENZOXAZOCIN-3-OL, 3,4-DIHYDRO-6-PHENETHYL-DTXSID7013842003,4-Dihydro-6-phenethyl-2H-1,5-benzoxazocin-3-ol2H-1,5-Benzoxazocin-3-ol, 3,4-dihydro-6-(2-phenylethyl)-
Database identifiers
- CAS
27827-62-9- PubChem CID
- 34032
- DTXSID
DTXSID701384200- Nikkaji
- J41.903F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 41.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 349
Physicochemical properties
- Boiling point
- 452.2 · 452.2±45.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 13.95 · 13.95±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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