6-bromo-4-chloroquinoline-3-carbonitrile

• ChemBase ID: 261458
• Molecular Formular: C10H4BrClN2
• Molecular Mass: 267.50916
• Monoisotopic Mass: 265.92463782
• SMILES: c12c(c(C#N)cnc1ccc(c2)Br)Cl
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(cc2)Br
• InChI: InChI=1S/C10H4BrClN2/c11-7-1-2-9-8(3-7)10(12)6(4-13)5-14-9/h1-3,5H
• InChIKey: OCILRHPBZATKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloroquinoline-3-carbonitrile
• IUPAC Traditional name: 6-bromo-4-chloroquinoline-3-carbonitrile
• Synonyms: 6-bromo-4-chloroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09261323
• PubChem SID: 164317368
• PubChem CID: 23438095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.359794
• LogD (pH = 7.4): 3.359794
• Log P: 3.359794
• Molar Refractivity: 58.1285 cm^3
• Polarizability: 23.428423 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.14

Product Information

• Purity: 95%