1-(4-Nitrophenyl)piperazine
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Basic information
- CAS
6269-89-2- Standard SMILES
O=[N+]([O-])c1ccc(N2CCNCC2)cc1- InChIKey
VWOJSRICSKDKAW-UHFFFAOYSA-N- Molecular formula
- C10H13N3O2
- Average molar mass
- 207.23 g/mol
- Monoisotopic mass
- 207.10077667
Names & identifiers
- Preferred name
- 1-(4-Nitrophenyl)piperazine
- IUPAC
- 1-(4-nitrophenyl)piperazine
- English name
- 1-(4-Nitrophenyl)piperazine
- Molecular formula
- C10H13N3O2
- Molecular weight
- 207.23
Names & synonyms
1-(4-Nitrophenyl)piperazine6269-89-2NSC-33874SE8XST987KDTXSID40978310RefChem:74539DTXCID401405631228-443-7Piperazine, 1-(4-nitrophenyl)-1-(4-Nitro-phenyl)-piperazineMFCD000059611-(4-Nitrophenyl)-piperazine
Show more names
AKOS BBS-00003599Piperazine-Ph-NO2RARECHEM AH CK 0146TIMTEC-BB SBB003475LABOTEST-BB LT000760491-(P-NITROPHENYL)PIPERAZINE1-Nitro-4-piperazinobenzeneN-(4-NITROPHENYL)PIPERAZINEN-(P-NITROPHENYL) PIPERAZINE
CHEMBL165012(4-nitrophenyl)piperazineNSC33874EINECS 228-443-74-Nitrophenylpiperazinestarbld00137464-nitro phenylpiperazine4-nitrophenyl piperazine
Database identifiers
- CAS
6269-89-2- PubChem CID
- 80447
- DTXSID
DTXSID40978310- ChEMBL
CHEMBL165012- UNII
- SE8XST987K
- EC Number
- 228-443-7
- Nikkaji
- J211.501H
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 131 · 131-133 °C (lit.)
- Boiling point
- 346.25 °C · 346.25°C (rough estimate)
- Density
- 1.1933 · 1.1933 (rough estimate)
- refractive index
- 1.483 · 1.4830 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- Crystalline Powder, Crystals and/or Chunks
- pka
- 8.68 · 8.68±0.10(Predicted)
- color
- White to beige to gray
- InChI
- InChI=1S/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2
- InChIKey
- VWOJSRICSKDKAW-UHFFFAOYSA-N
- SMILES
- N1(C2=CC=C([N+]([O-])=O)C=C2)CCNCC1
- CAS DataBase Reference
- 6269 · 6269-89-2(CAS DataBase Reference)
- FDA UNII
- 8 XST987K · SE8XST987K
- NIST Chemistry Reference
- N-p-nitrophenylpiperazine(6269-89-2)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (98%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (98%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (98%)；Acute Tox. 4 (98%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (98%)；STOT SE 3 (98%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2811
- hs_code
- 29335990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
Chemistry & industry
Applications
Uses1-(4-Nitrophenyl)piperazine is a useful synthetic intermediate in the synthesis of Itraconazole (I937500); an orally active antimycotic structurally related to Ketoconazole. Also antifungal.
General DescriptionInclusion interactions of 1-(4-nitrophenyl)piperazine with 4-sulfonatocalix[n]arenes were investigated by UV spectroscopy and fluorescence spectroscopy.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
190 records
Compound notes
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