8-bromo-2-chloroquinoline

• ChemBase ID: 52804
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: c1cc(c2c(c1)ccc(n2)Cl)Br
• Canonical SMILES: Clc1ccc2c(n1)c(Br)ccc2
• InChI: InChI=1S/C9H5BrClN/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5H
• InChIKey: ZXSUGMMMZOMZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-chloroquinoline
• IUPAC Traditional name: 8-bromo-2-chloroquinoline
• Synonyms: 8-Bromo-2-chloroquinoline

Database IDs

• CAS Number: 163485-86-7
• MDL Number: MFCD08741410
• PubChem SID: 162057567
• PubChem CID: 10955755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7238748
• LogD (pH = 7.4): 3.723875
• Log P: 3.723875
• Molar Refractivity: 53.4682 cm^3
• Polarizability: 21.602625 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.711

Safety Information

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

Product Information

• Purity: >97%; 95%; 95+%; 98%