(2E)-3-(5-fluoropyridin-2-yl)prop-2-enoic acid hydrochloride

• ChemBase ID: 294697
• Molecular Formular: C8H7ClFNO2
• Molecular Mass: 203.5980832
• Monoisotopic Mass: 203.01493437
• SMILES: Cl.OC(=O)/C=C/c1ncc(F)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cn1)F.Cl
• InChI: InChI=1S/C8H6FNO2.ClH/c9-6-1-2-7(10-5-6)3-4-8(11)12;/h1-5H,(H,11,12);1H/b4-3+
• InChIKey: KLQOYAXAULXMOO-BJILWQEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-fluoropyridin-2-yl)prop-2-enoic acid hydrochloride
• IUPAC Traditional name: (2E)-3-(5-fluoropyridin-2-yl)prop-2-enoic acid hydrochloride
• Synonyms: 3-(5-Fluoropyridin-2-yl)acrylic acid hydrochloride

Database IDs

• CAS Number: 917760-91-9
• PubChem SID: 180680228
• PubChem CID: 67528511

CALCULATED PROPERTIES

• Acid pKa: 3.3616805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88596827
• LogD (pH = 7.4): -2.1307685
• Log P: 1.0614043
• Molar Refractivity: 40.6723 cm^3
• Polarizability: 15.057324 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%