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129540-21-2 molecular structure
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2-(2-chlorophenyl)pyrrolidine

ChemBase ID: 37965
Molecular Formular: C10H12ClN
Molecular Mass: 181.66198
Monoisotopic Mass: 181.06582707
SMILES and InChIs

SMILES:
c1(C2NCCC2)c(Cl)cccc1
Canonical SMILES:
Clc1ccccc1C1CCCN1
InChI:
InChI=1S/C10H12ClN/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h1-2,4-5,10,12H,3,6-7H2
InChIKey:
AFXDPDJNNABZGP-UHFFFAOYSA-N

Cite this record

CBID:37965 http://www.chembase.cn/molecule-37965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chlorophenyl)pyrrolidine
IUPAC Traditional name
2-(2-chlorophenyl)pyrrolidine
Synonyms
2-(2-Chlorophenyl)pyrrolidine
CAS Number
129540-21-2
MDL Number
MFCD02089473
PubChem SID
161001272
PubChem CID
3719582

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3719582 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6054069  LogD (pH = 7.4) 0.24693212 
Log P 2.601204  Molar Refractivity 51.322 cm3
Polarizability 20.35471 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.647 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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