2-chloro-6-methoxyquinoline-3-carbaldehyde

• ChemBase ID: 120382
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: n1c(c(cc2c1ccc(c2)OC)C=O)Cl
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)Cl)C=O
• InChI: InChI=1S/C11H8ClNO2/c1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10/h2-6H,1H3
• InChIKey: TZQOMBXDCIPJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-6-methoxyquinoline-3-carbaldehyde
• Synonyms: 2-chloro-6-methoxyquinoline-3-carbaldehyde; 2-Chloro-6-methoxy-3-quinolinecarboxaldehyde; 2-Chloro-3-formyl-6-methoxyquinoline; 2-Chloro-6-methoxyquinoline-3-carboxaldehyde; 2-氯-6-甲氧基喹啉-3-甲醛

Database IDs

• CAS Number: 73568-29-3
• MDL Number: MFCD00160585
• PubChem SID: 162214735; 24872870
• PubChem CID: 689079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5099528
• LogD (pH = 7.4): 2.5099535
• Log P: 2.5099535
• Molar Refractivity: 58.8926 cm^3
• Polarizability: 23.29081 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 149-151 °C(lit.); 149-151°C
• Flash Point: -9°C(16°F)
• Hydrophobicity(logP): 2.934

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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%; 98%; 99%
• Empirical Formula (Hill Notation): C11H8ClNO2

DETAILS

Sigma Aldrich - 493996

Packaging
5 g in glass bottle