6-bromo-4-chloro-8-methylquinoline

• ChemBase ID: 88732
• Molecular Formular: C10H7BrClN
• Molecular Mass: 256.52628
• Monoisotopic Mass: 254.94503891
• SMILES: n1ccc(c2cc(cc(c12)C)Br)Cl
• Canonical SMILES: Brc1cc(C)c2c(c1)c(Cl)ccn2
• InChI: InChI=1S/C10H7BrClN/c1-6-4-7(11)5-8-9(12)2-3-13-10(6)8/h2-5H,1H3
• InChIKey: ANZWRYPWQLXDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-8-methylquinoline
• IUPAC Traditional name: 6-bromo-4-chloro-8-methylquinoline
• Synonyms: 6-Bromo-4-chloro-8-methylquinoline

Database IDs

• CAS Number: 1086062-90-9
• PubChem SID: 162075650
• PubChem CID: 43531943

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.016657
• LogD (pH = 7.4): 4.017113
• Log P: 4.017119
• Molar Refractivity: 57.4481 cm^3
• Polarizability: 23.29727 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon