2-[(2-Chlorophenyl)methyl]azepane
Basic information
- CAS
68841-13-4- Standard SMILES
Clc1ccccc1CC1CCCCCN1- InChIKey
FPHRGKMQZIWWQQ-UHFFFAOYSA-N- Molecular formula
- C13H18ClN
- Average molar mass
- 223.74 g/mol
- Monoisotopic mass
- 223.1127773
Names & identifiers
- Preferred name
- 2-[(2-Chlorophenyl)methyl]azepane
- IUPAC
- 2-[(2-chlorophenyl)methyl]azepane
- English name
- HEXAHYDRO-2-[(2-CHLOROPHENYL)METHYL]-1H-AZEPINE
- Molecular formula
- C13H18ClN
- Molecular weight
- 223.74
Names & synonyms
2-[(2-chlorophenyl)methyl]azepane68841-13-42-(2-Chlorobenzyl)azepaneHEXAHYDRO-2-[(2-CHLOROPHENYL)METHYL]-1H-AZEPINESCHEMBL11479395DTXSID40398014TCA84113AKOS011835712EN300-2206921H-Azepine, 2-[(2-chlorophenyl)methyl]hexahydro-
Database identifiers
- CAS
68841-13-4- PubChem CID
- 3928231
- DTXSID
DTXSID40398014
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Boiling point
- 317 · 317.0±17.0 °C(Predicted)
- Density
- 1.063 · 1.063±0.06 g/cm3(Predicted)
- pka
- 10.83 · 10.83±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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