quinoline-5-carbaldehyde

• ChemBase ID: 50870
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: c12c(C=O)cccc1nccc2
• Canonical SMILES: O=Cc1cccc2c1cccn2
• InChI: InChI=1S/C10H7NO/c12-7-8-3-1-5-10-9(8)4-2-6-11-10/h1-7H
• InChIKey: BNEVFKZLYCGDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-5-carbaldehyde
• IUPAC Traditional name: quinoline-5-carbaldehyde
• Synonyms: Quinoline-5-carboxaldehyde; 5-Formylquinoline; Quinoline-5-carboxaldehyde; Quinoline-5-carbaldehyde; 喹啉-5-甲醛

Database IDs

• CAS Number: 22934-41-4
• EC Number: 000-000-0
• MDL Number: MFCD00805835
• Beilstein Number: 113095
• PubChem SID: 162055633
• PubChem CID: 3543386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8422488
• LogD (pH = 7.4): 1.8433883
• Log P: 1.8434029
• Molar Refractivity: 46.5633 cm^3
• Polarizability: 18.888458 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98°C; 94-98°C

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon; 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: 97+%; 98%