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344774-05-6 molecular structure
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methyltris(2-methylpropyl)phosphanium 4-methylbenzene-1-sulfonate

ChemBase ID: 134590
Molecular Formular: C20H37O3PS
Molecular Mass: 388.544741
Monoisotopic Mass: 388.22010267
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CC(C)C[P+](C)(CC(C)C)CC(C)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CC(C[P+](CC(C)C)(CC(C)C)C)C
InChI:
InChI=1S/C13H30P.C7H8O3S/c1-11(2)8-14(7,9-12(3)4)10-13(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h11-13H,8-10H2,1-7H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey:
SNXTZFCNWIVLKZ-UHFFFAOYSA-M

Cite this record

CBID:134590 http://www.chembase.cn/molecule-134590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyltris(2-methylpropyl)phosphanium 4-methylbenzene-1-sulfonate
IUPAC Traditional name
methyltris(2-methylpropyl)phosphanium tosylate
Synonyms
Methyltriisobutylphosphonium tosylate
Triisobutylmethylphosphonium tosylate
甲基三异丁基膦甲苯磺酸盐
三异丁基甲基膦甲苯磺酸盐
CAS Number
344774-05-6
MDL Number
MFCD04117693
PubChem SID
24889309
162228866
PubChem CID
16218739

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
90145 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1132708  LogD (pH = 7.4) 4.1132708 
Log P 4.1132708  Molar Refractivity 68.7766 cm3
Polarizability 27.807953 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)
Density
1.075 g/mL at 20 °C(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
≥95.0% (31P-NMR) expand Show data source
Linear Formula
[(CH3)2CHCH2]3P(CH3)CH3C6H4SO3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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