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

• ChemBase ID: 44175
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1c(c(cc(c1)C=O)[N+](=O)[O-])N1CCCC1
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C11H12N2O3/c14-8-9-3-4-10(11(7-9)13(15)16)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
• InChIKey: AONHBESCCBXPAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 3-nitro-4-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 3-Nitro-4-(1-pyrrolidinyl)benzenecarbaldehyde; 3-Nitro-4-(1-pyrrolidinyl)benzaldehyde; 3-Nitro-4-pyrrolidin-1-yl-benzaldehyde; 3-Nitro-4-(pyrrolidin-1-yl)benzaldehyde; 3-硝基-4-(1-吡咯烷)苯甲醛

Database IDs

• CAS Number: 284679-97-6
• MDL Number: MFCD00455104
• PubChem SID: 162048938
• PubChem CID: 599518

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1395726
• LogD (pH = 7.4): 2.1395736
• Log P: 2.1395736
• Molar Refractivity: 60.9321 cm^3
• Polarizability: 21.899868 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C; 103-105°C; 107 - 108 °C; 107.5-108.5°C
• Hydrophobicity(logP): 2.606

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%; 97%