5-bromo-2-chloroquinoline

• ChemBase ID: 88930
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: n1c(ccc2c(cccc12)Br)Cl
• Canonical SMILES: Clc1ccc2c(n1)cccc2Br
• InChI: InChI=1S/C9H5BrClN/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-5H
• InChIKey: NRBXCMIOQORNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloroquinoline
• IUPAC Traditional name: 5-bromo-2-chloroquinoline
• Synonyms: 5-Bromo-2-chloro-1-azanaphthalene; 5-Bromo-2-chloroquinoline

Database IDs

• CAS Number: 99455-13-7
• MDL Number: MFCD08437594
• PubChem SID: 162075823
• PubChem CID: 14221033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.723874
• LogD (pH = 7.4): 3.723875
• Log P: 3.723875
• Molar Refractivity: 53.4682 cm^3
• Polarizability: 21.599258 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-78°C

Safety Information

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

Product Information

• Purity: 98%