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68104-63-2 molecular structure
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4-(piperazin-1-yl)benzonitrile

ChemBase ID: 41421
Molecular Formular: C11H13N3
Molecular Mass: 187.24102
Monoisotopic Mass: 187.11094743
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)C#N)CCNCC1
Canonical SMILES:
N#Cc1ccc(cc1)N1CCNCC1
InChI:
InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKey:
DJJNYEXRPRQXPD-UHFFFAOYSA-N

Cite this record

CBID:41421 http://www.chembase.cn/molecule-41421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(piperazin-1-yl)benzonitrile
IUPAC Traditional name
4-(piperazin-1-yl)benzonitrile
Synonyms
1-(4-Cyanophenyl)piperazine
4-(Piperazin-1-yl)benzonitrile 97%
4-Piperazin-1-yl-benzonitrile
4-Piperazinobenzenecarbonitrile
4-Piperazinobenzonitrile
1-(4-氰基苯基)哌嗪
4-哌嗪基苯甲腈
CAS Number
68104-63-2
116290-72-3
MDL Number
MFCD01320890
Beilstein Number
783828
PubChem SID
24890167
162046184
PubChem CID
2733995

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5965954  LogD (pH = 7.4) -0.070369676 
Log P 1.4014575  Molar Refractivity 56.9636 cm3
Polarizability 21.466234 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)
Melting Point
83-86 °C expand Show data source
83-86°C expand Show data source
86 - 88 °C expand Show data source
86-88°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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, Gloves expand Show data source
Purity
>95% expand Show data source
≥97.0% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C11H13N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 95516 external link
Packaging
1 g in poly tube
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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