3,4,5-trifluorobenzoic acid

• ChemBase ID: 8149
• Molecular Formular: C7H3F3O2
• Molecular Mass: 176.0927296
• Monoisotopic Mass: 176.008514
• SMILES: c1(c(F)c(cc(c1)C(=O)O)F)F
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C7H3F3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
• InChIKey: VJMYKESYFHYUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluorobenzoic acid
• IUPAC Traditional name: 3,4,5-trifluorobenzoic acid
• Synonyms: 3,4,5-Trifluorobenzoic acid; 3,4,5-Trifluorobenzoic acid 98%; 3,4,5-Trifluorobenzoic acid; 3,4,5-三氟苯甲酸

Database IDs

• CAS Number: 121602-93-5
• MDL Number: MFCD00074962
• Beilstein Number: 7476737
• PubChem SID: 24860015; 160971456
• PubChem CID: 853154

CALCULATED PROPERTIES

• Acid pKa: 3.6294703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19201437
• LogD (pH = 7.4): -1.2735925
• Log P: 2.0589345
• Molar Refractivity: 33.9634 cm^3
• Polarizability: 12.1883 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99 °C(lit.); 97-99°C; 97-99°C
• Hydrophobicity(logP): 2.318

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%; 97%; 98%
• Linear Formula: F3C6H2CO2H

DETAILS

Sigma Aldrich - 332003

Packaging
1 g in glass bottle