2,3,6-trifluorobenzoic acid

• ChemBase ID: 99554
• Molecular Formular: C7H3F3O2
• Molecular Mass: 176.0927296
• Monoisotopic Mass: 176.008514
• SMILES: OC(=O)c1c(c(ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1F)C(=O)O)F
• InChI: InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
• InChIKey: MGUPHQGQNHDGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluorobenzoic acid
• IUPAC Traditional name: 2,3,6-trifluorobenzoic acid
• Synonyms: 2,3,6-Trifluorobenzoic acid 98%; 2,3,6-Trifluorobenzoic acid; 2,3,6-Trifluorobenzoic acid; 2,3,6-三氟苯甲酸

Database IDs

• CAS Number: 2358-29-4
• MDL Number: MFCD00002409
• Beilstein Number: 2579153
• PubChem SID: 162085817; 24859490
• PubChem CID: 520062

CALCULATED PROPERTIES

• Acid pKa: 2.1848185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0494857
• LogD (pH = 7.4): -1.4616717
• Log P: 2.0589345
• Molar Refractivity: 33.9634 cm^3
• Polarizability: 12.193459 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-131 °C(lit.); 130-131°C; 130-131°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: F3C6H2CO2H

DETAILS

Sigma Aldrich - 325198

Packaging
1 g in glass bottle