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67455-41-8 molecular structure
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4-(piperazin-1-yl)aniline

ChemBase ID: 142502
Molecular Formular: C10H15N3
Molecular Mass: 177.2462
Monoisotopic Mass: 177.1265975
SMILES and InChIs

SMILES:
c1cc(ccc1N)N1CCNCC1
Canonical SMILES:
Nc1ccc(cc1)N1CCNCC1
InChI:
InChI=1S/C10H15N3/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2
InChIKey:
VAVOYRCCWLRTMS-UHFFFAOYSA-N

Cite this record

CBID:142502 http://www.chembase.cn/molecule-142502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(piperazin-1-yl)aniline
IUPAC Traditional name
4-(piperazin-1-yl)aniline
Synonyms
1-(4-Aminophenyl)piperazine
1-(4-AMINOPHENYL)PIPERAZINE
4-哌嗪基苯胺
CAS Number
67455-41-8
MDL Number
MFCD01365906
PubChem SID
162236731
24883998
PubChem CID
422925

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 422925 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8272436  LogD (pH = 7.4) -0.8366402 
Log P 0.7164354  Molar Refractivity 55.9424 cm3
Polarizability 20.780043 Å3 Polar Surface Area 41.29 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-123 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H15N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653888 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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