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329058-19-7 molecular structure
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1-(3-chlorobenzoyl)pyrrolidine

ChemBase ID: 299209
Molecular Formular: C11H12ClNO
Molecular Mass: 209.67208
Monoisotopic Mass: 209.06074169
SMILES and InChIs

SMILES:
c1cc(cc(c1)Cl)C(=O)N1CCCC1
Canonical SMILES:
Clc1cccc(c1)C(=O)N1CCCC1
InChI:
InChI=1S/C11H12ClNO/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2
InChIKey:
UALNNNIKSZWNLM-UHFFFAOYSA-N

Cite this record

CBID:299209 http://www.chembase.cn/molecule-299209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorobenzoyl)pyrrolidine
IUPAC Traditional name
1-(3-chlorobenzoyl)pyrrolidine
Synonyms
1-(3-Chlorobenzoyl)pyrrolidine
CAS Number
329058-19-7
MDL Number
MFCD01214038
PubChem SID
180684740
PubChem CID
722338

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 722338 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2810802  LogD (pH = 7.4) 2.2810805 
Log P 2.2810805  Molar Refractivity 57.2756 cm3
Polarizability 21.670671 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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