2-chloro-8-ethylquinoline-3-carbaldehyde

• ChemBase ID: 19181
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: n1c(c(cc2c1c(ccc2)CC)C=O)Cl
• Canonical SMILES: CCc1cccc2c1nc(Cl)c(c2)C=O
• InChI: InChI=1S/C12H10ClNO/c1-2-8-4-3-5-9-6-10(7-15)12(13)14-11(8)9/h3-7H,2H2,1H3
• InChIKey: OCNAMDQJNZGZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-8-ethylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-8-ethylquinoline-3-carbaldehyde
• Synonyms: 2-Chloro-8-ethyl-quinoline-3-carbaldehyde

Database IDs

• CAS Number: 335196-05-9
• MDL Number: MFCD02587932
• PubChem SID: 160982488
• PubChem CID: 11287449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6256142
• LogD (pH = 7.4): 3.6256146
• Log P: 3.6256146
• Molar Refractivity: 62.0716 cm^3
• Polarizability: 24.386997 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%