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5543-27-1 molecular structure
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1-(4-bromobenzoyl)pyrrolidine

ChemBase ID: 75636
Molecular Formular: C11H12BrNO
Molecular Mass: 254.12308
Monoisotopic Mass: 253.01022601
SMILES and InChIs

SMILES:
N1(CCCC1)C(=O)c1ccc(cc1)Br
Canonical SMILES:
O=C(c1ccc(cc1)Br)N1CCCC1
InChI:
InChI=1S/C11H12BrNO/c12-10-5-3-9(4-6-10)11(14)13-7-1-2-8-13/h3-6H,1-2,7-8H2
InChIKey:
HVTDUODOHGNXMJ-UHFFFAOYSA-N

Cite this record

CBID:75636 http://www.chembase.cn/molecule-75636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromobenzoyl)pyrrolidine
IUPAC Traditional name
1-(4-bromobenzoyl)pyrrolidine
Synonyms
(4-Bromophenyl)(pyrrolidin-1-yl)methanone
1-(4-Bromobenzoyl)pyrrolidine
1-(4-Bromobenzoyl)pyrrolidine
CAS Number
5543-27-1
MDL Number
MFCD00595283
PubChem SID
162040554
PubChem CID
819718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4457881  LogD (pH = 7.4) 2.4457884 
Log P 2.4457884  Molar Refractivity 60.0936 cm3
Polarizability 22.591501 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
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
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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