2,3,4,5-Tetrahydro-1-benzoxepine
Basic information
- CAS
6169-78-4- Standard SMILES
c1ccc2c(c1)CCCCO2- InChIKey
XXOQJWXDRPURJK-UHFFFAOYSA-N- Molecular formula
- C10H12O
- Average molar mass
- 148.2 g/mol
- Monoisotopic mass
- 148.088815
Names & identifiers
- Preferred name
- 2,3,4,5-Tetrahydro-1-benzoxepine
- IUPAC
- 2,3,4,5-tetrahydro-1-benzoxepine
- English name
- 2,3,4,5-Tetrahydro-1-benzoxepin
- Molecular formula
- C10H12O
- Molecular weight
- 148.2
Names & synonyms
6169-78-42,3,4,5-Tetrahydro-1-benzoxepineDTXSID20977260RefChem:1059187DTXCID0014046172,3,4,5-TETRAHYDRO-1-BENZOXEPINHomochroman1-Benzoxepin, 2,3,4,5-tetrahydro-benzoxepaneSCHEMBL27493SCHEMBL338806SCHEMBL338807
Show more names
SCHEMBL884021SCHEMBL884061SCHEMBL1639124SCHEMBL1897286SCHEMBL9500901SCHEMBL9500902SCHEMBL16340888SCHEMBL22439186
Database identifiers
- CAS
6169-78-4- PubChem CID
- 22552
- DTXSID
DTXSID20977260- Nikkaji
- J131.178F
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 122
Physicochemical properties
- Boiling point
- 102 °C · 102 °C(Press: 13 Torr)
- Density
- 1.049 g/cm3 · 1.049 g/cm3(Temp: 20.5 °C)
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Related reactions
6 records
Compound notes
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