Basic information
- CAS
477856-91-0- Standard SMILES
O=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1- InChIKey
ZFLLNZBCNFTDJA-UHFFFAOYSA-N- Molecular formula
- C12H13BrN2O4
- Average molar mass
- 329.15 g/mol
Names & identifiers
- Preferred name
- 1-(2-Bromo-4-nitrophenyl)-4-piperidinecarboxylic acid
- IUPAC
- 1-(2-bromo-4-nitrophenyl)piperidine-4-carboxylic acid
- English name
- 1-(2-Bromo-4-nitrophenyl)-4-piperidinecarboxylic acid
- Molecular formula
- C12H13BrN2O4
- Molecular weight
- 329.15
Names & synonyms
477856-91-01-(2-bromo-4-nitrophenyl)-4-piperidinecarboxylic acid1-(2-bromo-4-nitrophenyl)piperidine-4-carboxylic acidMFCD02081974Oprea1_1884351-(2-bromo-4-nitro-phenyl)piperidine-4-carboxylic AcidAKOS005078801MB0220611P-1421-(2-bromo-4-nitrophenyl)piperidine-4-carboxylicacid4-Piperidinecarboxylic acid, 1-(2-bromo-4-nitrophenyl)-
Database identifiers
- CAS
477856-91-0
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Boiling point
- 512.2 · 512.2±50.0 °C(Predicted)
- Density
- 1.629 · 1.629±0.06 g/cm3(Predicted)
- pka
- 4.45 · 4.45±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…