Home > Compound List > Compound details
312692-99-2 molecular structure
click picture or here to close

bromo[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]zinc

ChemBase ID: 136874
Molecular Formular: C12H19BrZn
Molecular Mass: 308.56326
Monoisotopic Mass: 305.99615461
SMILES and InChIs

SMILES:
C[C@@]12C[C@@H]3C[C@@](C1)(C[C@](C3)(C2)[Zn]Br)C
Canonical SMILES:
Br[Zn][C@]12C[C@@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C
InChI:
InChI=1S/C12H19.BrH.Zn/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11;;/h9H,3-8H2,1-2H3;1H;/q;;+1/p-1/t9-,11-,12+;;
InChIKey:
ZQRKFVPDVALQKB-NVXRXPOXSA-M

Cite this record

CBID:136874 http://www.chembase.cn/molecule-136874.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromo[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]zinc
IUPAC Traditional name
bromo[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]zinc
Synonyms
3,5-Dimethyl-1-adamantylzinc bromide solution
3,5-二甲基-1-金刚烷溴化锌 溶液
CAS Number
312692-99-2
MDL Number
MFCD01311322
PubChem SID
24873197
162231141
PubChem CID
71310000

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
498432 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310000 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0961  LogD (pH = 7.4) 3.0961 
Log P 3.0961  Molar Refractivity 58.9989 cm3
Polarizability 26.650095 Å3 Polar Surface Area 0.0 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
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2056 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
14-19-22-36/37/38 expand Show data source
Safety Statements
16-26-33-36 expand Show data source
RID/ADR
UN 2056 3/PG 2 expand Show data source
Concentration
0.5 M in THF expand Show data source
Empirical Formula (Hill Notation)
C12H19BrZn expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 498432 external link
Legal Information
Product of Rieke® Metals, Inc.
Rieke is a registered trademark of Rieke Metals, Inc.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle