2-(2,4,6-trifluorophenyl)acetic acid

• ChemBase ID: 8275
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1c(cc(c(c1F)CC(=O)O)F)F
• Canonical SMILES: OC(=O)Cc1c(F)cc(cc1F)F
• InChI: InChI=1S/C8H5F3O2/c9-4-1-6(10)5(3-8(12)13)7(11)2-4/h1-2H,3H2,(H,12,13)
• InChIKey: NGEKZFHYZPHNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trifluorophenyl)acetic acid
• IUPAC Traditional name: (2,4,6-trifluorophenyl)acetic acid
• Synonyms: 2,4,6-Trifluorophenylacetic acid 97%; 2,4,6-Trifluorophenylacetic acid; 2,4,6-Trifluorophenylacetic acid; 2,4,6-三氟苯乙酸

Database IDs

• CAS Number: 209991-63-9
• MDL Number: MFCD00061218
• PubChem SID: 160971582
• PubChem CID: 2777951

CALCULATED PROPERTIES

• Acid pKa: 2.8228765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5818433
• LogD (pH = 7.4): -1.4531091
• Log P: 2.0391
• Molar Refractivity: 38.0148 cm^3
• Polarizability: 13.9745455 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C; 110-112°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%