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145631-80-7 molecular structure
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3-[bis(2-cyanoethyl)phosphanyl]propanenitrile

ChemBase ID: 180041
Molecular Formular: C9H12N3P
Molecular Mass: 193.185441
Monoisotopic Mass: 193.07688403
SMILES and InChIs

SMILES:
P(CCC#N)(CCC#N)CCC#N
Canonical SMILES:
N#CCCP(CCC#N)CCC#N
InChI:
InChI=1S/C9H12N3P/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2
InChIKey:
CHZAMJVESILJGH-UHFFFAOYSA-N

Cite this record

CBID:180041 http://www.chembase.cn/molecule-180041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[bis(2-cyanoethyl)phosphanyl]propanenitrile
N,N'-dibutyl-N'',N'''-dimethyl-2-tetradecylpropanediamide
IUPAC Traditional name
3-[bis(2-cyanoethyl)phosphanyl]propanenitrile
N,N'-dibutyl-N'',N'''-dimethyl-2-tetradecylpropanediamide
Synonyms
Tris-(2-cyanoethyl)-phosphine
N1,N3-dibutyl-N1,N3-dimethyl-2-tetradecyl-Propanediamide
Tris(2-cyanoethyl)phosphine
三(2-氰乙基)膦
CAS Number
145631-80-7
4023-53-4
EC Number
223-687-0
MDL Number
MFCD00013828
PubChem SID
164235951
PubChem CID
77639

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5809123  LogD (pH = 7.4) -0.58090013 
Log P -0.5809  Molar Refractivity 56.0949 cm3
Polarizability 19.578602 Å3 Polar Surface Area 71.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline expand Show data source
white solid expand Show data source
Melting Point
97-98°C expand Show data source
Boiling Point
235°C/0.9mm expand Show data source
Storage Warning
Air & Moisture Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN3464 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
23/25-36/37/38 expand Show data source
Safety Statements
4-9-20-26-28-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H300-H330-H315-H319-H335 expand Show data source
GHS Precautionary statements
P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
Purity
94% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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