4-chloro-3-methylquinoline

• ChemBase ID: 278858
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: c1(c2c(ncc1C)cccc2)Cl
• Canonical SMILES: Cc1cnc2c(c1Cl)cccc2
• InChI: InChI=1S/C10H8ClN/c1-7-6-12-9-5-3-2-4-8(9)10(7)11/h2-6H,1H3
• InChIKey: PQBLNZUMJQLZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methylquinoline
• IUPAC Traditional name: 4-chloro-3-methylquinoline
• Synonyms: 4-chloro-3-methylquinoline

Database IDs

• CAS Number: 63136-60-7
• MDL Number: MFCD09264040
• PubChem SID: 164334768
• PubChem CID: 256888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.239517
• LogD (pH = 7.4): 3.2482538
• Log P: 3.2483666
• Molar Refractivity: 49.8253 cm^3
• Polarizability: 20.606253 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.325

Product Information

• Purity: 95%; 98%