4-bromo-3-fluoropyridine hydrochloride

• ChemBase ID: 70332
• Molecular Formular: C5H4BrClFN
• Molecular Mass: 212.4473632
• Monoisotopic Mass: 210.91996703
• SMILES: c1c(c(ccn1)Br)F.Cl
• Canonical SMILES: Fc1cnccc1Br.Cl
• InChI: InChI=1S/C5H3BrFN.ClH/c6-4-1-2-8-3-5(4)7;/h1-3H;1H
• InChIKey: NNSNDHTUFCXSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluoropyridine hydrochloride
• IUPAC Traditional name: 4-bromo-3-fluoropyridine hydrochloride
• Synonyms: 4-Bromo-3-fluoropyridine hydrochloride

Database IDs

• CAS Number: 1159811-44-5
• MDL Number: MFCD03092937
• PubChem SID: 162036053
• PubChem CID: 44181861

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.666977
• LogD (pH = 7.4): 1.6670274
• Log P: 1.667028
• Molar Refractivity: 31.7403 cm^3
• Polarizability: 12.186243 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%