7-bromo-4-chloroquinoline

• ChemBase ID: 67186
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: n1ccc(c2ccc(cc12)Br)Cl
• Canonical SMILES: Brc1ccc2c(c1)nccc2Cl
• InChI: InChI=1S/C9H5BrClN/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H
• InChIKey: JJUTYYVZDKDLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-chloroquinoline
• IUPAC Traditional name: 7-bromo-4-chloroquinoline
• Synonyms: 7-Bromo-4-chloro-1-azanaphthalene; 7-Bromo-4-chloroquinoline

Database IDs

• CAS Number: 75090-52-7
• MDL Number: MFCD02684221
• PubChem SID: 162032922
• PubChem CID: 10800239

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5031054
• LogD (pH = 7.4): 3.5036902
• Log P: 3.5036979
• Molar Refractivity: 52.4069 cm^3
• Polarizability: 21.54611 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.711

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%