2-fluoropropanoic acid

• ChemBase ID: 13746
• Molecular Formular: C3H5FO2
• Molecular Mass: 92.0690032
• Monoisotopic Mass: 92.02735762
• SMILES: C(=O)(C(F)C)O
• Canonical SMILES: CC(C(=O)O)F
• InChI: InChI=1S/C3H5FO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)
• InChIKey: ZVZPFTCEXIGSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoropropanoic acid
• IUPAC Traditional name: 2-fluoropropanoic acid
• Synonyms: 2-Fluoropropionic acid; 2-Fluoropropionic acid; 2-Fluoropropionic acid; 2-Fluoropropanoic acid 97%; 2-氟丙酸

Database IDs

• CAS Number: 6087-13-4
• MDL Number: MFCD06247714
• PubChem SID: 160977053
• PubChem CID: 256876

CALCULATED PROPERTIES

• Acid pKa: 3.4925623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5795618
• LogD (pH = 7.4): -2.958331
• Log P: 0.41926226
• Molar Refractivity: 17.1477 cm^3
• Polarizability: 6.7484236 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-67 °C/30 mmHg; 66-67°C/30mm; 66-67°C/30mm; 86-87°C/35mm
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(180°F)
• Density: 1.181; 1.181 g/mL at 25 °C; 1.214
• Refractive Index: 1.3830; n20/D 1.383

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 20/21/22-34; 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318-H302-H312-H332
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 96%; 97%
• Empirical Formula (Hill Notation): C3H5FO2

DETAILS

Sigma Aldrich - 694371

Packaging
250 mg in glass bottle