(2E)-3-(pyridin-3-yl)prop-2-enal

• ChemBase ID: 177171
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: c1ccncc1/C=C/C=O
• Canonical SMILES: O=C/C=C/c1cccnc1
• InChI: InChI=1S/C8H7NO/c10-6-2-4-8-3-1-5-9-7-8/h1-7H/b4-2+
• InChIKey: FLPQTOXLAPFNMR-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(pyridin-3-yl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(pyridin-3-yl)prop-2-enal
• Synonyms: 3-Pyridineacrylaldehyde; 3-Pyridineacrolein; 3-(2-Formylvinyl)pyridine; NSC 211742; 3-(3-Pyridyl)acrylaldehyde; trans-3-(3-Pyridyl)-2-propenal; trans-3-(3-Pyridyl)acrolein; 反-3-(3-吡啶基)丙烯醛

Database IDs

• CAS Number: 28447-15-6; 32986-65-5
• EC Number: 000-000-0
• MDL Number: MFCD02683032
• Beilstein Number: 107536
• PubChem SID: 164233081
• PubChem CID: 6084102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68138015
• LogD (pH = 7.4): 0.7586921
• Log P: 0.7597976
• Molar Refractivity: 39.9776 cm^3
• Polarizability: 14.85743 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Solid
• Melting Point: 64-68°C; 65-68°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98+%