3-[(3-Chlorophenoxy)methyl]piperidine
Basic information
- CAS
914299-46-0- Standard SMILES
Clc1cccc(OCC2CCCNC2)c1- InChIKey
VQCKBCXQGGVKPY-UHFFFAOYSA-N- Molecular formula
- C12H16ClNO
- Average molar mass
- 225.71 g/mol
- Monoisotopic mass
- 225.0920418
Names & identifiers
- Preferred name
- 3-[(3-Chlorophenoxy)methyl]piperidine
- IUPAC
- 3-[(3-chlorophenoxy)methyl]piperidine
- English name
- Piperidine, 3-[(3-chlorophenoxy)methyl]-
- Molecular formula
- C12H16ClNO
- Molecular weight
- 225.71
Names & synonyms
3-[(3-Chlorophenoxy)methyl]piperidineDTXSID501287561AKOS005263768914299-46-0Piperidine, 3-[(3-chlorophenoxy)methyl]-
Database identifiers
- CAS
914299-46-0- PubChem CID
- 45075324
- DTXSID
DTXSID501287561
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 21.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Boiling point
- 329 · 329.0±12.0 °C(Predicted)
- Density
- 1.106 · 1.106±0.06 g/cm3(Predicted)
- pka
- 9.92 · 9.92±0.10(Predicted)
- form
- solid
- InChI
- 1S/C12H16ClNO/c13-11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1,4-5,7,10,14H,2-3,6,8-9H2
- InChIKey
- VQCKBCXQGGVKPY-UHFFFAOYSA-N
- SMILES
- ClC1=CC=CC(OCC2CNCCC2)=C1
- UNSPSC Code
- 12352101 · 12352101
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P391-P501
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1
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
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P391-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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