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100207-82-7 molecular structure
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N-(bromomagnesio)-N-(propan-2-yl)cyclohexanamine

ChemBase ID: 138741
Molecular Formular: C9H18BrMgN
Molecular Mass: 244.45492
Monoisotopic Mass: 243.04730328
SMILES and InChIs

SMILES:
CC(C)N(C1CCCCC1)[Mg]Br
Canonical SMILES:
Br[Mg]N(C1CCCCC1)C(C)C
InChI:
InChI=1S/C9H18N.BrH.Mg/c1-8(2)10-9-6-4-3-5-7-9;;/h8-9H,3-7H2,1-2H3;1H;/q-1;;+2/p-1
InChIKey:
GJLKEMXUFZIYRN-UHFFFAOYSA-M

Cite this record

CBID:138741 http://www.chembase.cn/molecule-138741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(bromomagnesio)-N-(propan-2-yl)cyclohexanamine
IUPAC Traditional name
N-(bromomagnesio)-N-isopropylcyclohexanamine
Synonyms
Bromo[N-(1-methylethyl)cyclohexanaminato]magnesium
Bromomagnesium isopropylcyclohexylamide solution
溴[N-(1-甲基乙基)环己酰胺]镁
异丙基环己酰胺基溴化镁 溶液
CAS Number
100207-82-7
MDL Number
MFCD00075010
PubChem SID
162232992
PubChem CID
10988529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
333727 external link Add to cart Please log in.
Data Source Data ID
PubChem 10988529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0097716  LogD (pH = 7.4) -1.0095655 
Log P 2.264  Molar Refractivity 52.8102 cm3
Polarizability 22.69983 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)
Flash Point
-19 °C expand Show data source
-2 °F expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
UN Number
3399 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
4.3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-14-19-20/21/22-34 expand Show data source
Safety Statements
16-26-27-36/37/39-45 expand Show data source
RID/ADR
UN 3399 4.3/PG 2 expand Show data source
Concentration
1.0 M in THF expand Show data source
Empirical Formula (Hill Notation)
C9H18BrMgN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 333727 external link
Packaging
Packaged under nitrogen in Sure/Seal™ bottles
Legal Information
Sure/Seal is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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