2,3,4-trifluorobenzoic acid

• ChemBase ID: 8144
• Molecular Formular: C7H3F3O2
• Molecular Mass: 176.0927296
• Monoisotopic Mass: 176.008514
• SMILES: O=C(O)c1ccc(c(c1F)F)F
• Canonical SMILES: OC(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
• InChIKey: WEPXLRANFJEOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trifluorobenzoic acid
• IUPAC Traditional name: 2,3,4-trifluorobenzoic acid
• Synonyms: 2,3,4-Trifluorobenzoic acid; 2,3,4-Trifluorobenzoic acid; 2,3,4-三氟苯甲酸

Database IDs

• CAS Number: 61079-72-9
• MDL Number: MFCD00061232
• Beilstein Number: 7476020
• PubChem SID: 24860187; 160971451
• PubChem CID: 302932

CALCULATED PROPERTIES

• Acid pKa: 3.1691315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24730083
• LogD (pH = 7.4): -1.3917816
• Log P: 2.0589345
• Molar Refractivity: 33.9634 cm^3
• Polarizability: 12.189447 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(lit.); 140-142°C; 140-142°C
• Hydrophobicity(logP): 1.958

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 - 333824

Packaging
1, 5, 25 g in glass bottle