2-chloro-7-methylquinoline-3-carbaldehyde

• ChemBase ID: 24619
• Molecular Formular: C11H8ClNO
• Molecular Mass: 205.64032
• Monoisotopic Mass: 205.02944156
• SMILES: n1c(c(cc2c1cc(cc2)C)C=O)Cl
• Canonical SMILES: O=Cc1cc2ccc(cc2nc1Cl)C
• InChI: InChI=1S/C11H8ClNO/c1-7-2-3-8-5-9(6-14)11(12)13-10(8)4-7/h2-6H,1H3
• InChIKey: YBNADSVXXWMWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-methylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-7-methylquinoline-3-carbaldehyde
• Synonyms: 2-Chloro-7-methyl-quinoline-3-carbaldehyde; 2-chloro-7-methyl-3-quinolinecarbaldehyde; 2-Chloro-7-methylquinoline-3-carbaldehyde; 2-Chloro-7-methylquinoline-3-carboxaldehyde; 2-CHLORO-7-METHYL-3-QUINOLINECARBOXALDEHYDE

Database IDs

• CAS Number: 68236-21-5
• MDL Number: MFCD01365806
• PubChem SID: 160987926
• PubChem CID: 776184

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1810446
• LogD (pH = 7.4): 3.181046
• Log P: 3.181046
• Molar Refractivity: 57.4706 cm^3
• Polarizability: 22.54322 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Partition Coefficient: 3.402
• Hydrophobicity(logP): 3.216

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%