Home > Compound List > Compound details
331845-98-8 molecular structure
click picture or here to close

1-(2-chlorobenzoyl)-3-methylpiperidine

ChemBase ID: 299259
Molecular Formular: C13H16ClNO
Molecular Mass: 237.72524
Monoisotopic Mass: 237.09204182
SMILES and InChIs

SMILES:
CC1CCCN(C1)C(=O)c1ccccc1Cl
Canonical SMILES:
CC1CCCN(C1)C(=O)c1ccccc1Cl
InChI:
InChI=1S/C13H16ClNO/c1-10-5-4-8-15(9-10)13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKey:
WLIZSQDLONVBDO-UHFFFAOYSA-N

Cite this record

CBID:299259 http://www.chembase.cn/molecule-299259.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chlorobenzoyl)-3-methylpiperidine
IUPAC Traditional name
1-(2-chlorobenzoyl)-3-methylpiperidine
Synonyms
1-(2-Chlorobenzoyl)-3-methylpiperidine
CAS Number
331845-98-8
MDL Number
MFCD01212178
PubChem SID
180684790
PubChem CID
3113363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H56298 external link Add to cart Please log in.
Data Source Data ID
PubChem 3113363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0906217  LogD (pH = 7.4) 3.090622 
Log P 3.090622  Molar Refractivity 66.3482 cm3
Polarizability 25.362396 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle