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863971-66-8 molecular structure
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({6-[(di-tert-butylphosphanyl)methyl]pyridin-2-yl}methyl)diethylamine

ChemBase ID: 142832
Molecular Formular: C19H35N2P
Molecular Mass: 322.468361
Monoisotopic Mass: 322.25378576
SMILES and InChIs

SMILES:
CCN(CC)Cc1cccc(n1)CP(C(C)(C)C)C(C)(C)C
Canonical SMILES:
CCN(Cc1cccc(n1)CP(C(C)(C)C)C(C)(C)C)CC
InChI:
InChI=1S/C19H35N2P/c1-9-21(10-2)14-16-12-11-13-17(20-16)15-22(18(3,4)5)19(6,7)8/h11-13H,9-10,14-15H2,1-8H3
InChIKey:
MTBWGMDPQBSPGF-UHFFFAOYSA-N

Cite this record

CBID:142832 http://www.chembase.cn/molecule-142832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({6-[(di-tert-butylphosphanyl)methyl]pyridin-2-yl}methyl)diethylamine
IUPAC Traditional name
({6-[(di-tert-butylphosphanyl)methyl]pyridin-2-yl}methyl)diethylamine
Synonyms
PNN
2-((Di-tert-butylphosphinomethyl)-6-diethylaminomethyl)pyridine
2-(二叔丁基膦甲基-6-二乙氨基甲基)吡啶
CAS Number
863971-66-8
MDL Number
MFCD11656080
PubChem SID
162237058
PubChem CID
53234144

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
701920 external link Add to cart Please log in.
Data Source Data ID
PubChem 53234144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.27179825  LogD (pH = 7.4) 2.186017 
Log P 3.0971  Molar Refractivity 104.1626 cm3
Polarizability 39.49843 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
152.6 °F expand Show data source
67 °C expand Show data source
Density
0.936 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.519 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3148 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
15-36/37/38 expand Show data source
Safety Statements
26-36/37-43 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H261-H315-H319-H335-H413 expand Show data source
GHS Precautionary statements
P231 + P232-P261-P305 + P351 + P338-P422 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3148 4.3/PG 3 expand Show data source
Empirical Formula (Hill Notation)
C19H35N2P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 701920 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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