2-fluoro-2-methylpropanoic acid

• ChemBase ID: 10640
• Molecular Formular: C4H7FO2
• Molecular Mass: 106.0955832
• Monoisotopic Mass: 106.04300768
• SMILES: CC(C(=O)O)(F)C
• Canonical SMILES: OC(=O)C(F)(C)C
• InChI: InChI=1S/C4H7FO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)
• InChIKey: NZDOWZQRNZLBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-2-methylpropanoic acid
• IUPAC Traditional name: 2-fluoro-2-methylpropanoic acid
• Synonyms: 2-Fluoro-2-methylpropanoic acid; 2-Fluoro-2-methylpropionic acid; 2-Fluoroisobutyric acid; 2-Fluoroisobutyric acid; 2-氟异丁酸

Database IDs

• CAS Number: 63812-15-7
• MDL Number: MFCD03452788
• PubChem SID: 160973947
• PubChem CID: 2782828

CALCULATED PROPERTIES

• Acid pKa: 3.7330973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9148011
• LogD (pH = 7.4): -2.4398065
• Log P: 0.85202813
• Molar Refractivity: 21.861 cm^3
• Polarizability: 8.51935 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57-58°C/10mm; 57-58°C/10mm
• Refractive Index: 1.3850
• Hydrophobicity(logP): 0.537

Safety Information

• Storage Warning: IRRITANT, CORROSIVE; Toxic/Corrosive
• European Hazard Symbols: Toxic (T)
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 23/24/25-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H300-H310-H330-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A

Product Information

• Purity: 95%