2-(2,5-dimethylphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56324
• Molecular Formular: C18H14ClNO
• Molecular Mass: 295.76286
• Monoisotopic Mass: 295.07639175
• SMILES: c1(nc2c(c(c1)C(=O)Cl)cccc2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2ccccc2c(c1)C(=O)Cl)C
• InChI: InChI=1S/C18H14ClNO/c1-11-7-8-12(2)14(9-11)17-10-15(18(19)21)13-5-3-4-6-16(13)20-17/h3-10H,1-2H3
• InChIKey: PLRPMBXWWFXNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)quinoline-4-carbonyl chloride
• Synonyms: 2-(2,5-Dimethylphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421050
• PubChem SID: 162061087
• PubChem CID: 46779232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3817153
• LogD (pH = 7.4): 5.3817315
• Log P: 5.3817315
• Molar Refractivity: 85.9406 cm^3
• Polarizability: 35.249866 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false