2-fluoroprop-2-enoic acid

• ChemBase ID: 10602
• Molecular Formular: C3H3FO2
• Molecular Mass: 90.0531232
• Monoisotopic Mass: 90.01170756
• SMILES: C=C(C(=O)O)F
• Canonical SMILES: FC(=C)C(=O)O
• InChI: InChI=1S/C3H3FO2/c1-2(4)3(5)6/h1H2,(H,5,6)
• InChIKey: TYCFGHUTYSLISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoroprop-2-enoic acid
• IUPAC Traditional name: 2-fluoroprop-2-enoic acid
• Synonyms: 2-Fluoropropenoic acid; 2-Fluoroprop-2-enoic acid; 2-Fluoroacrylic acid

Database IDs

• CAS Number: 430-99-9
• MDL Number: MFCD03424474
• PubChem SID: 160973909
• PubChem CID: 2782523

CALCULATED PROPERTIES

• Acid pKa: 2.9089627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0842278
• LogD (pH = 7.4): -3.0238945
• Log P: 0.46055686
• Molar Refractivity: 17.4943 cm^3
• Polarizability: 6.4970913 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-52°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%