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53545-96-3 molecular structure
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6-bromo-2,2-dimethylhexanenitrile

ChemBase ID: 151369
Molecular Formular: C8H14BrN
Molecular Mass: 204.10746
Monoisotopic Mass: 203.03096145
SMILES and InChIs

SMILES:
CC(C)(CCCCBr)C#N
Canonical SMILES:
BrCCCCC(C#N)(C)C
InChI:
InChI=1S/C8H14BrN/c1-8(2,7-10)5-3-4-6-9/h3-6H2,1-2H3
InChIKey:
BBBNHHFFABZOEK-UHFFFAOYSA-N

Cite this record

CBID:151369 http://www.chembase.cn/molecule-151369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2,2-dimethylhexanenitrile
IUPAC Traditional name
6-bromo-2,2-dimethylhexanenitrile
Synonyms
6-Bromo-2,2-dimethylhexanenitrile
6-溴-2,2-二甲基己腈
CAS Number
53545-96-3
MDL Number
MFCD00191844
PubChem SID
162245523
24866241
PubChem CID
4638215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
418781 external link Add to cart Please log in.
Data Source Data ID
PubChem 4638215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.071254  LogD (pH = 7.4) 3.071254 
Log P 3.071254  Molar Refractivity 47.0916 cm3
Polarizability 18.004538 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
92 °C/0.6 mmHg(lit.) expand Show data source
Flash Point
130 °F expand Show data source
54 °C expand Show data source
Density
1.197 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.465(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Safety Statements
26 expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
97% expand Show data source
Linear Formula
Br(CH2)4C(CH3)2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 418781 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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