3-nitro-4-(piperidin-1-yl)benzaldehyde

• ChemBase ID: 41522
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1(cc(ccc1N1CCCCC1)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C12H14N2O3/c15-9-10-4-5-11(12(8-10)14(16)17)13-6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2
• InChIKey: BNNMEAFYZHALEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(piperidin-1-yl)benzaldehyde
• IUPAC Traditional name: 3-nitro-4-(piperidin-1-yl)benzaldehyde
• Synonyms: 3-Nitro-4-piperidinobenzenecarbaldehyde; 3-Nitro-4-(piperidin-1-yl)benzaldehyde 95+%; 3-nitro-4-piperidinobenzaldehyde; 3-Nitro-4-(1-piperidinyl)benzaldehyde; 3-硝基-4-(1-吡咯烷)苯甲醛

Database IDs

• CAS Number: 39911-29-0
• MDL Number: MFCD00831780
• PubChem SID: 162046285
• PubChem CID: 2737076

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5841393
• LogD (pH = 7.4): 2.5841422
• Log P: 2.5841424
• Molar Refractivity: 65.5331 cm^3
• Polarizability: 23.731075 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C; 50-54°C; Oil

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: > 95%; >95%; 95%; 96%