quinoline-3-carbaldehyde

• ChemBase ID: 87512
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: n1cc(cc2ccccc12)C=O
• Canonical SMILES: O=Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C10H7NO/c12-7-8-5-9-3-1-2-4-10(9)11-6-8/h1-7H
• InChIKey: RYGIHSLRMNXWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-3-carbaldehyde
• IUPAC Traditional name: quinoline-3-carbaldehyde
• Synonyms: Quinoline-3-carboxaldehyde; 3-Quinolinecarboxaldehyde; Quinoline-3-carboxaldehyde; 3-QUINOLINECARBOXALDEHYDE; 3-喹啉甲醛; 喹啉-3-甲醛

Database IDs

• CAS Number: 13669-42-6
• EC Number: 237-147-7
• MDL Number: MFCD00006768
• Beilstein Number: 113269
• PubChem SID: 24850616; 162074552
• PubChem CID: 83641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8409008
• LogD (pH = 7.4): 1.8433713
• Log P: 1.8434029
• Molar Refractivity: 46.5633 cm^3
• Polarizability: 18.888062 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71 °C(lit.); 68-71°C; 68-71°C

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; 37/38
• Safety Statements: 26-37
• TSCA Listed: 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

Product Information

• Purity: 98%; 98+%
• Empirical Formula (Hill Notation): C10H7NO

DETAILS

Sigma Aldrich - 177121

Packaging
1, 5 g in glass bottle