quinoline-4-carbaldehyde

• ChemBase ID: 16462
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: c12c(nccc1C=O)cccc2
• Canonical SMILES: O=Cc1ccnc2c1cccc2
• InChI: InChI=1S/C10H7NO/c12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7H
• InChIKey: MGCGJBXTNWUHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-4-carbaldehyde
• IUPAC Traditional name: quinoline-4-carbaldehyde
• Synonyms: Quinoline-4-carboxaldehyde; Cinchoninaldehyde; Quinoline-4-carboxaldehyde; Quinoline-4-carbaldehyde; 4-Quinolinecarboxaldehyde; 4-Quinolinecarboxaldehyde; 喹啉-4-甲醛; 喹啉-4-甲醛; 4-喹啉甲醛

Database IDs

• CAS Number: 4363-93-3
• EC Number: 224-453-0
• MDL Number: MFCD00006781
• Beilstein Number: 113072
• PubChem SID: 24853581; 160979769; 24850610
• PubChem CID: 78072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8428379
• LogD (pH = 7.4): 1.8433957
• Log P: 1.8434029
• Molar Refractivity: 46.5633 cm^3
• Polarizability: 18.89041 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-52 °C(lit.); 47-51 °C; 48-52°C; 51 - 52°C
• Boiling Point: 131-133°C/5mm
• Flash Point: >110°C(230°F); 112°C; 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.952

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H335
• GHS Precautionary statements: P261; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (NT); 95%; 97%; 97+%; 98%
• Grade: purum
• Impurities: 3% lepidine
• Empirical Formula (Hill Notation): C10H7NO
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 176966

Packaging
2.5, 10 g in glass bottle