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23906-97-0 molecular structure
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tetraoctylphosphanium bromide

ChemBase ID: 137192
Molecular Formular: C32H68BrP
Molecular Mass: 563.760081
Monoisotopic Mass: 562.42420081
SMILES and InChIs

SMILES:
CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
Canonical SMILES:
CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChI:
InChI=1S/C32H68P.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
InChIKey:
QVBRLOSUBRKEJW-UHFFFAOYSA-M

Cite this record

CBID:137192 http://www.chembase.cn/molecule-137192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetraoctylphosphanium bromide
IUPAC Traditional name
tetraoctylphosphanium bromide
Synonyms
Tetraoctylphosphonium bromide
四辛基溴化膦
CAS Number
23906-97-0
EC Number
245-935-7
MDL Number
MFCD00210101
Beilstein Number
4054965
PubChem SID
162231457
24867731
PubChem CID
3015167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3015167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.685278  LogD (pH = 7.4) 12.685278 
Log P 12.685278  Molar Refractivity 156.7036 cm3
Polarizability 62.90004 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 28  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38-43 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 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, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3261 8/PG 3 expand Show data source
Purity
≥97.0% (AT) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Impurities
<1.5% hydrobromic acid expand Show data source
Linear Formula
[CH3(CH2)7]4P(Br) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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