3-Nitro-4-(piperidin-1-yl)benzoic acid
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Basic information
- CAS
26586-26-5- Standard SMILES
O=C(O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1- InChIKey
YVODCTHEVCBRCV-UHFFFAOYSA-N- Molecular formula
- C12H14N2O4
- Average molar mass
- 250.25 g/mol
- Monoisotopic mass
- 250.09535693
Names & identifiers
- Preferred name
- 3-Nitro-4-(piperidin-1-yl)benzoic acid
- IUPAC
- 3-nitro-4-piperidin-1-ylbenzoic acid
- English name
- 3-Nitro-4-piperidin-1-ylbenzoic acid
- Molecular formula
- C12H14N2O4
- Molecular weight
- 250.25
Names & synonyms
3-nitro-4-(piperidin-1-yl)benzoic acidRefChem:504426630-249-63-nitro-4-piperidin-1-ylbenzoic acid26586-26-5Benzoic acid, 3-nitro-4-(1-piperidinyl)-MFCD001570013-nitro-4-(1-piperidyl)benzoic acid3-nitro-4-piperidylbenzoic acid3-Nitro-4-piperidin-1-yl-benzoic acidCambridge id 5986304Oprea1_154378
Show more names
3-nitro-4-piperidino-benzoic acid3-nitro-4-piperidin-1-ylbenzoic acid(SALTDATA: FREE)
SCHEMBL2775026SCHEMBL29805521DTXSID80387068YVODCTHEVCBRCV-UHFFFAOYSA-NALBB-023186BBL025688SBB071572STK174421
Database identifiers
- CAS
26586-26-5- PubChem CID
- 2879765
- DTXSID
DTXSID80387068- EC Number
- 630-249-6
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 323
Physicochemical properties
- Melting point
- 201 · 201-203
- storage temp.
- 2 · 2-8°C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, 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 2 reports by companies from 2 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 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
4 records
Compound notes
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