2-(2,3,6-trifluorophenyl)acetic acid

• ChemBase ID: 8273
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1cc(c(c(c1F)CC(=O)O)F)F
• Canonical SMILES: OC(=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C8H5F3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
• InChIKey: QRAZASHLGLHKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,6-trifluorophenyl)acetic acid
• IUPAC Traditional name: (2,3,6-trifluorophenyl)acetic acid
• Synonyms: 2,3,6-Trifluorophenylacetic acid 97%; 2,3,6-Trifluorophenylacetic acid; 2,3,6-Trifluorophenylacetic acid; 2,3,6-三氟苯乙酸

Database IDs

• CAS Number: 114152-23-7
• MDL Number: MFCD00061217
• PubChem SID: 160971580; 24868283
• PubChem CID: 2777948

CALCULATED PROPERTIES

• Acid pKa: 2.8213265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.58319885
• LogD (pH = 7.4): -1.4532363
• Log P: 2.0391
• Molar Refractivity: 38.0148 cm^3
• Polarizability: 13.973043 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114 °C(lit.); 111-114°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: F3C6H2CH2CO2H

DETAILS

Sigma Aldrich - 446572

Packaging
1 g in glass bottle