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31772-06-2 molecular structure
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1,18-dibromooctadecane

ChemBase ID: 156849
Molecular Formular: C18H36Br2
Molecular Mass: 412.28644
Monoisotopic Mass: 410.11837515
SMILES and InChIs

SMILES:
C(CCCCCCCCCBr)CCCCCCCCBr
Canonical SMILES:
BrCCCCCCCCCCCCCCCCCCBr
InChI:
InChI=1S/C18H36Br2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-18H2
InChIKey:
WXHAZAOZCQDUFE-UHFFFAOYSA-N

Cite this record

CBID:156849 http://www.chembase.cn/molecule-156849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,18-dibromooctadecane
IUPAC Traditional name
1,18-dibromooctadecane
Synonyms
Octadecamethylene dibromide
1,18-Dibromooctadecane
十八亚甲基二溴
1,18-二溴十八烷
CAS Number
31772-06-2
MDL Number
MFCD00045050
Beilstein Number
1763589
PubChem SID
162250986
24861067
PubChem CID
4577177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34245 external link Add to cart Please log in.
Data Source Data ID
PubChem 4577177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.672779  LogD (pH = 7.4) 8.672779 
Log P 8.672779  Molar Refractivity 100.5466 cm3
Polarizability 39.1262 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-62 °C(lit.) expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥90% (NMR) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C18H36Br2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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