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34064-86-3 molecular structure
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3-(piperazin-1-yl)propanenitrile

ChemBase ID: 32066
Molecular Formular: C7H13N3
Molecular Mass: 139.19822
Monoisotopic Mass: 139.11094743
SMILES and InChIs

SMILES:
C(#N)CCN1CCNCC1
Canonical SMILES:
N#CCCN1CCNCC1
InChI:
InChI=1S/C7H13N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1,3-7H2
InChIKey:
MVOFPBMQTXKONX-UHFFFAOYSA-N

Cite this record

CBID:32066 http://www.chembase.cn/molecule-32066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(piperazin-1-yl)propanenitrile
IUPAC Traditional name
3-(piperazin-1-yl)propanenitrile
Synonyms
3-(1-Piperazino)propionitrile
3-(Piperazin-1-yl)propionitrile
3-(Piperazin-1-yl)propanenitrile 97%
3-(piperazin-1-yl)propanenitrile
3-(1-Piperazino)propionitrile
3-(1-Piperazinyl)propionitrile
1-Piperazinepropionitrile
1-(2-Cyanoethyl)piperazine
3-Piperazinopropionitrile
1-哌嗪丙腈
1-(2-氰乙基)哌嗪
3-(哌嗪-1-基)丙腈
CAS Number
34064-86-3
MDL Number
MFCD02093566
PubChem SID
160995373
24890224
PubChem CID
2052050

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.6906824  LogD (pH = 7.4) -2.3784254 
Log P -0.572814  Molar Refractivity 40.5068 cm3
Polarizability 15.7885475 Å3 Polar Surface Area 39.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
95-98°C/3mm expand Show data source
Refractive Index
n20/D 1.493 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3276 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
Purity
≥97.0% expand Show data source
97% expand Show data source
Impurities
≤0.5% water expand Show data source
Empirical Formula (Hill Notation)
C7H13N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 95947 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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