2-chloro-8-fluoroquinoline

• ChemBase ID: 51440
• Molecular Formular: C9H5ClFN
• Molecular Mass: 181.5941032
• Monoisotopic Mass: 181.00945507
• SMILES: n1c(ccc2cccc(c12)F)Cl
• Canonical SMILES: Clc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C9H5ClFN/c10-8-5-4-6-2-1-3-7(11)9(6)12-8/h1-5H
• InChIKey: CSPMWYOOKWBXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-8-fluoroquinoline
• IUPAC Traditional name: 2-chloro-8-fluoroquinoline
• Synonyms: 2-Chloro-8-fluoroquinoline

Database IDs

• CAS Number: 124467-23-8
• MDL Number: MFCD16140178
• PubChem SID: 162056203
• PubChem CID: 22125194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0978243
• LogD (pH = 7.4): 3.0978243
• Log P: 3.0978243
• Molar Refractivity: 46.0618 cm^3
• Polarizability: 18.520136 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%