2,2-dichloro-3,3,3-trifluoropropanoic acid

• ChemBase ID: 18096
• Molecular Formular: C3HCl2F3O2
• Molecular Mass: 196.9400496
• Monoisotopic Mass: 195.93056929
• SMILES: O=C(O)C(C(F)(F)F)(Cl)Cl
• Canonical SMILES: OC(=O)C(C(F)(F)F)(Cl)Cl
• InChI: InChI=1S/C3HCl2F3O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
• InChIKey: OEOQSGPFZFSHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: 2,2-dichloro-3,3,3-trifluoropropanoic acid
• Synonyms: 2,2-Dichloro-3,3,3-trifluoropropionic acid; 2,2-Dichloro-3,3,3-trifluoropropionic acid; 2,2-二氯-3,3,3-三氟丙酸

Database IDs

• CAS Number: 422-39-9
• MDL Number: MFCD08146633
• PubChem SID: 160981403
• PubChem CID: 13680299

CALCULATED PROPERTIES

• Acid pKa: 1.8436917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.81085944
• LogD (pH = 7.4): -1.0489252
• Log P: 2.47648
• Molar Refractivity: 28.1589 cm^3
• Polarizability: 10.8316765 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-34 °C
• Boiling Point: 50-51 °C/15 mmHg; 56-57°C/12mm
• Flash Point: >110 °C; >230 °F
• Refractive Index: 1.3900

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C3HCl2F3O2

DETAILS

Sigma Aldrich - 694401

Packaging
1 g in glass bottle
250 mg in glass bottle