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480424-78-0 molecular structure
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1-{[4-(bromomagnesio)phenyl]methyl}pyrrolidine

ChemBase ID: 151554
Molecular Formular: C11H14BrMgN
Molecular Mass: 264.44456
Monoisotopic Mass: 263.01600315
SMILES and InChIs

SMILES:
c1cc(ccc1CN1CCCC1)[Mg]Br
Canonical SMILES:
Br[Mg]c1ccc(cc1)CN1CCCC1
InChI:
InChI=1S/C11H14N.BrH.Mg/c1-2-6-11(7-3-1)10-12-8-4-5-9-12;;/h2-3,6-7H,4-5,8-10H2;1H;/q;;+1/p-1
InChIKey:
SMCUOBSDAGTZFC-UHFFFAOYSA-M

Cite this record

CBID:151554 http://www.chembase.cn/molecule-151554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[4-(bromomagnesio)phenyl]methyl}pyrrolidine
IUPAC Traditional name
1-{[4-(bromomagnesio)phenyl]methyl}pyrrolidine
Synonyms
[4-(1-Pyrrolidinylmethyl)phenyl]magnesium bromide solution
[4-(1-吡咯烷基甲基)苯基]溴化镁 溶液
CAS Number
480424-78-0
MDL Number
MFCD03840893
PubChem SID
162245707
24880613
PubChem CID
16217255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
571172 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217255 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.449864  LogD (pH = 7.4) 0.2074862 
Log P 1.9998  Molar Refractivity 60.2932 cm3
Polarizability 24.89036 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
65 °C expand Show data source
Flash Point
1 °F expand Show data source
-17 °C expand Show data source
Density
0.916 g/mL at 25 °C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
UN Number
2924 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-14-19-34 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
RID/ADR
UN 2924 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
0.25 M in THF expand Show data source
Linear Formula
C6H4CH2NC4H8MgBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 571172 external link
Packaging
50 mL in Sure/Seal™
Legal Information
Product of Rieke® Metals, Inc.
Rieke is a registered trademark of Rieke Metals, Inc.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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