quinoline-2-carbaldehyde

• ChemBase ID: 80525
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: n1c(ccc2c1cccc2)C=O
• Canonical SMILES: O=Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C10H7NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-7H
• InChIKey: WPYJKGWLDJECQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2-carbaldehyde
• IUPAC Traditional name: 2-quinolinecarboxaldehyde
• Synonyms: 2-Formylquinoline; Quinoline-2-carboxaldehyde; 2-quinolinecarbaldehyde; 2-Quinolinecarboxaldehyde; Quinaldehyde; Quinoline-2-carboxaldehyde; 2-Quinolinecarboxaldehyde; quinoline-2-carbaldehyde; 2-喹啉甲醛; 喹啉-2-甲醛

Database IDs

• CAS Number: 5470-96-2
• EC Number: 226-804-3
• MDL Number: MFCD00075032
• Beilstein Number: 113061
• PubChem SID: 24860073; 162067645
• PubChem CID: 79619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5168638
• LogD (pH = 7.4): 2.5179322
• Log P: 2.517946
• Molar Refractivity: 46.1781 cm^3
• Polarizability: 18.892574 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70°C; 70 - 72°C; 70-72 °C(lit.); 70-72°C
• Hydrophobicity(logP): 1.952

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39-37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H7NO

DETAILS

Sigma Aldrich - 334251

Packaging
1, 5 g in glass bottle