6-bromo-2-chloroquinoline-3-carbonitrile

• ChemBase ID: 43640
• Molecular Formular: C10H4BrClN2
• Molecular Mass: 267.50916
• Monoisotopic Mass: 265.92463782
• SMILES: c1(ccc2c(c1)cc(c(n2)Cl)C#N)Br
• Canonical SMILES: N#Cc1cc2cc(Br)ccc2nc1Cl
• InChI: InChI=1S/C10H4BrClN2/c11-8-1-2-9-6(4-8)3-7(5-13)10(12)14-9/h1-4H
• InChIKey: FFAIUVQNAJQHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloroquinoline-3-carbonitrile
• IUPAC Traditional name: 6-bromo-2-chloroquinoline-3-carbonitrile
• Synonyms: 6-Bromo-2-chloro-3-quinolinecarbonitrile; 6-Bromo-2-chloro-3-cyanoquinoline; 6-Bromo-2-chloroquinoline-3-carbonitrile

Database IDs

• CAS Number: 99465-04-0
• MDL Number: MFCD09787668
• PubChem SID: 162048403
• PubChem CID: 17039805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.579971
• LogD (pH = 7.4): 3.579971
• Log P: 3.579971
• Molar Refractivity: 59.1898 cm^3
• Polarizability: 23.476738 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227 °C; 225-227°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%; 98%