6-bromo-4-chloroquinoline

• ChemBase ID: 52834
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: c1(ccc2c(c1)c(ccn2)Cl)Br
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)ccn2
• InChI: InChI=1S/C9H5BrClN/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
• InChIKey: KJILYZMXTLCPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloroquinoline
• IUPAC Traditional name: 6-bromo-4-chloroquinoline
• Synonyms: 6-Bromo-4-chloroquinoline; 6-Bromo-4-chloroquinoline; 6-溴-4-氯喹啉

Database IDs

• CAS Number: 65340-70-7
• MDL Number: MFCD12827553; MFCD00511001
• PubChem SID: 162057597
• PubChem CID: 5139537

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5032635
• LogD (pH = 7.4): 3.5036924
• Log P: 3.5036979
• Molar Refractivity: 52.4069 cm^3
• Polarizability: 21.546272 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C; 123-125°C
• Hydrophobicity(logP): 3.711

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 96%; 97%; 98%