3-Nitro-4-pyrrolidin-1-ylbenzoic acid
Basic information
- CAS
40832-81-3- Standard SMILES
O=C(O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1- InChIKey
MKTQASLRSMDHRE-UHFFFAOYSA-N- Molecular formula
- C11H12N2O4
- Average molar mass
- 236.22 g/mol
- Monoisotopic mass
- 236.07970687
Names & identifiers
- Preferred name
- 3-Nitro-4-pyrrolidin-1-ylbenzoic acid
- IUPAC
- 3-nitro-4-pyrrolidin-1-ylbenzoic acid
- English name
- 3-Nitro-4-pyrrolidin-1-yl-benzoic acid
- Molecular formula
- C11H12N2O4
- Molecular weight
- 236.22
Names & synonyms
40832-81-33-nitro-4-(pyrrolidin-1-yl)benzoic acid3-nitro-4-pyrrolidin-1-ylbenzoic acid3-nitro-4-pyrrolidin-1-yl-benzoic Acid3-nitro-4-(1-pyrrolidinyl)benzoic acidMFCD02112810Cambridge id 6497810Oprea1_270364CHEMBL235167SCHEMBL2773960SCHEMBL31380218DTXSID80394878
Show more names
AKOS BB-8595AKOS BBR-000025ASISCHEM S16683ZERENEX ZX008626CHEMBRDG-BB 6497810ART-CHEM-BB B025588RARECHEM AL BE 0459Benzoic acid, 3-nitro-4-(1-pyrrolidinyl)-
MKTQASLRSMDHRE-UHFFFAOYSA-N3-nitro-4-pyrrolidinylbenzoic acidQBA83281EBC-65174STK035890AKOS0001092353-nitro-4-(pyrrolidin-1-yl)benzoicacidBS-37530
Database identifiers
- CAS
40832-81-3- PubChem CID
- 3671930
- DTXSID
DTXSID80394878- ChEMBL
CHEMBL235167- EC Number
- 175-587-0
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 309
Physicochemical properties
- Melting point
- 251 · 251(dec.)
- Boiling point
- 442.8 · 442.8±40.0 °C(Predicted)
- Density
- 1.403 · 1.403±0.06 g/cm3(Predicted)
- pka
- 4.31 · 4.31±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- 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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
4 records
Compound notes
Loading…