3,5-bis(trifluoromethyl)benzoic acid

• ChemBase ID: 9489
• Molecular Formular: C9H4F6O2
• Molecular Mass: 258.1172792
• Monoisotopic Mass: 258.01154869
• SMILES: C(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
• Canonical SMILES: OC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
• InChIKey: HVFQJWGYVXKLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzoic acid
• Synonyms: 3,5-Bis(trifluoromethyl)benzoic acid; 3,5-Bis(trifluoromethyl)benzoic acid; 3,5-Bis(trifluoromethyl)benzoic acid 98%; 3,5-di(trifluoromethyl)benzoic acid; 3.5-Bis(trifluoromethyl)benzoic acid; BIS(3,5-TRIFLUOROMETHYL)BENZOIC ACID; 3,5-双(三氟甲基)苯甲酸

Database IDs

• CAS Number: 725-89-3
• EC Number: 211-970-1
• MDL Number: MFCD00000388
• Beilstein Number: 2058600
• PubChem SID: 160972796; 24853936
• PubChem CID: 12889

CALCULATED PROPERTIES

• Acid pKa: 3.8070216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6911116
• LogD (pH = 7.4): 0.12738176
• Log P: 3.3865256
• Molar Refractivity: 45.2616 cm^3
• Polarizability: 15.782014 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144°C; 141-142°C; 142-143 °C(lit.); 142-143°C(sub); 142-146 °C
• Density: 1.42; 1.420

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DG4448020
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: ≥98.0% (T); 97%; 98%
• Grade: purum
• Linear Formula: (CF3)2C6H3CO2H

DETAILS

MP Biomedicals - 05213236

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 232882

Packaging
5, 25 g in glass bottle