1-[4-(Azepan-1-yl)phenyl]ethan-1-one
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Basic information
- CAS
26586-40-3- Standard SMILES
CC(=O)c1ccc(N2CCCCCC2)cc1- InChIKey
DAGCDTAHALGDJT-UHFFFAOYSA-N- Molecular formula
- C14H19NO
- Average molar mass
- 217.31 g/mol
- Monoisotopic mass
- 217.14666423
Names & identifiers
- Preferred name
- 1-[4-(Azepan-1-yl)phenyl]ethan-1-one
- IUPAC
- 1-[4-(azepan-1-yl)phenyl]ethanone
- English name
- (4-Azepan-1-ylphenyl)ethan-1-one
- Molecular formula
- C14H19NO
- Molecular weight
- 217.31
Names & synonyms
1-[4-(azepan-1-yl)phenyl]ethan-1-oneDTXSID803685991-(4-(azepan-1-yl)phenyl)ethan-1-oneRefChem:428924DTXCID30319637998-566-526586-40-31-(4-(Azepan-1-yl)phenyl)ethanone1-(4-azepan-1-ylphenyl)ethanone1-[4-(azepan-1-yl)phenyl]ethanone(4-Azepan-1-ylphenyl)ethan-1-one1-[4-(Hexahydro-1H-azepin-1-yl)phenyl]ethanone
Show more names
Ethanone, 1-[4-(hexahydro-1H-azepin-1-yl)phenyl]-MFCD046397691-acetyl-4-azaperhydroepinylbenzeneSCHEMBL13070319BBA586401-[4-(1-Azepanyl)phenyl]ethanoneSBB055241AKOS000221563
Database identifiers
- CAS
26586-40-3- PubChem CID
- 2423928
- DTXSID
DTXSID80368599- EC Number
- 998-566-5
- Nikkaji
- J1.116.881G
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Melting point
- 33 · 33-36 °C
- Boiling point
- 372.9 · 372.9±25.0 °C(Predicted)
- Density
- 1.03 · 1.030±0.06 g/cm3(Predicted)
- pka
- 3.31 · 3.31±0.40(Predicted)
- Hazard Codes
- Xi
- HS Code
- 2914500090 · 2914500090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2914500090
- hazard_code
- Xi
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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