6-bromo-2-chloro-7-fluoroquinoline

• ChemBase ID: 282825
• Molecular Formular: C9H4BrClFN
• Molecular Mass: 260.4901632
• Monoisotopic Mass: 258.91996703
• SMILES: n1c2cc(c(cc2ccc1Cl)Br)F
• Canonical SMILES: Clc1ccc2c(n1)cc(c(c2)Br)F
• InChI: InChI=1S/C9H4BrClFN/c10-6-3-5-1-2-9(11)13-8(5)4-7(6)12/h1-4H
• InChIKey: OIAINONUWSVHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-7-fluoroquinoline
• IUPAC Traditional name: 6-bromo-2-chloro-7-fluoroquinoline
• Synonyms: 6-bromo-2-chloro-7-fluoroquinoline

Database IDs

• MDL Number: MFCD20731100
• PubChem SID: 180668356
• PubChem CID: 56828021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8665767
• LogD (pH = 7.4): 3.866577
• Log P: 3.866577
• Molar Refractivity: 53.6846 cm^3
• Polarizability: 21.39445 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.862

Product Information

• Purity: 95%