2,4,6-trifluorobenzoic acid

• ChemBase ID: 8154
• Molecular Formular: C7H3F3O2
• Molecular Mass: 176.0927296
• Monoisotopic Mass: 176.008514
• SMILES: c1c(F)cc(c(c1F)C(=O)O)F
• Canonical SMILES: OC(=O)c1c(F)cc(cc1F)F
• InChI: InChI=1S/C7H3F3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
• InChIKey: SJZATRRXUILGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluorobenzoic acid
• IUPAC Traditional name: 2,4,6-trifluorobenzoic acid
• Synonyms: 2,4,6-Trifluorobenzoic acid; 2,4,6-Trifluorobenzoic acid 98%; 2,4,6-Trifluorobenzoic acid; 2,4,6-三氟苯甲酸

Database IDs

• CAS Number: 28314-80-9
• MDL Number: MFCD00042398
• Beilstein Number: 1958300
• PubChem SID: 160971461; 24861349
• PubChem CID: 520373

CALCULATED PROPERTIES

• Acid pKa: 2.689682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.67617255
• LogD (pH = 7.4): -1.4428087
• Log P: 2.0589345
• Molar Refractivity: 33.9634 cm^3
• Polarizability: 12.194227 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C; 142-145 °C(lit.); 143-145°C
• Hydrophobicity(logP): 1.738

Safety Information

• Storage Warning: IRRITANT; 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: false; 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: 95%; 98%
• Linear Formula: F3C6H2CO2H

DETAILS

Sigma Aldrich - 345784

Packaging
1 g in glass bottle