3,3,3-trifluoropropanoic acid

• ChemBase ID: 8294
• Molecular Formular: C3H3F3O2
• Molecular Mass: 128.0499296
• Monoisotopic Mass: 128.008514
• SMILES: O=C(CC(F)(F)F)O
• Canonical SMILES: OC(=O)CC(F)(F)F
• InChI: InChI=1S/C3H3F3O2/c4-3(5,6)1-2(7)8/h1H2,(H,7,8)
• InChIKey: KSNKQSPJFRQSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: 3,3,3-trifluoropropanoic acid
• Synonyms: 3,3,3-Trifluoropropanoic acid 98%; 3,3,3-Trifluoropropionic acid; 3,3,3-trifluoropropanoic acid; 3,3,3-Trifluoropropionic acid; 3,3,3-三氟丙酸

Database IDs

• CAS Number: 2516-99-6
• EC Number: 000-000-0
• MDL Number: MFCD00153292
• Beilstein Number: 1751796
• PubChem SID: 160971601; 24873178
• PubChem CID: 2777972

CALCULATED PROPERTIES

• Acid pKa: 2.950141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.666178
• LogD (pH = 7.4): -2.6386015
• Log P: 0.8416172
• Molar Refractivity: 18.2031 cm^3
• Polarizability: 6.858089 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 0°C; 10 - 12°C; 9.7 °C(lit.); 9°C; 9-10°C
• Boiling Point: 145 °C/746 mmHg(lit.); 146°C; 146°C
• Flash Point: >100°C(212°F); 197.6 °F; 92 °C; 92°C
• Density: 1.441; 1.45 g/mL at 25 °C(lit.)
• Refractive Index: 1.334; 1.3340; n20/D 1.333(lit.)
• Hydrophobicity(logP): 1.094

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Stench/Hygroscopic/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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%; 98%
• Linear Formula: CF3CH2CO2H

DETAILS

Sigma Aldrich - 498203

Packaging
5, 25 mL in glass bottle