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214210-14-7 molecular structure
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1-(3-bromobenzenesulfonyl)pyrrolidine

ChemBase ID: 90033
Molecular Formular: C10H12BrNO2S
Molecular Mass: 290.17678
Monoisotopic Mass: 288.97721163
SMILES and InChIs

SMILES:
N1(CCCC1)S(=O)(=O)c1cc(ccc1)Br
Canonical SMILES:
Brc1cccc(c1)S(=O)(=O)N1CCCC1
InChI:
InChI=1S/C10H12BrNO2S/c11-9-4-3-5-10(8-9)15(13,14)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2
InChIKey:
SAGKQVHXBDTCPH-UHFFFAOYSA-N

Cite this record

CBID:90033 http://www.chembase.cn/molecule-90033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromobenzenesulfonyl)pyrrolidine
IUPAC Traditional name
1-(3-bromobenzenesulfonyl)pyrrolidine
Synonyms
1-(3-Bromophenylsulfonyl)pyrrolidine
1-(3-BROMOPHENYLSULFONYL)PYRROLIDINE
1-[(3-Bromophenyl)sulphonyl]pyrrolidine 98%
CAS Number
214210-14-7
MDL Number
MFCD07363829
PubChem SID
162076888
PubChem CID
7213287

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7213287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.2011788 
LogD (pH = 7.4) 2.2011788  Log P 2.2011788 
Molar Refractivity 63.1731 cm3 Polarizability 25.110874 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-73°C expand Show data source
70-73°C expand Show data source
Storage Warning
Irritant/Keep Cold 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
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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