7-(benzyloxy)-4-chloroquinoline

• ChemBase ID: 67325
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: n1ccc(c2ccc(cc12)OCc1ccccc1)Cl
• Canonical SMILES: Clc1ccnc2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C16H12ClNO/c17-15-8-9-18-16-10-13(6-7-14(15)16)19-11-12-4-2-1-3-5-12/h1-10H,11H2
• InChIKey: TXHLONYFVBSHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-4-chloroquinoline
• IUPAC Traditional name: 7-(benzyloxy)-4-chloroquinoline
• Synonyms: 7-(Benzyloxy)-4-chloroquinoline; 7-Benzyloxy-4-chloro-quinoline

Database IDs

• CAS Number: 178984-56-0
• MDL Number: MFCD06659039
• PubChem SID: 162033061
• PubChem CID: 22030657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2945223
• LogD (pH = 7.4): 4.3016553
• Log P: 4.301747
• Molar Refractivity: 75.8599 cm^3
• Polarizability: 30.952105 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%