2-nitro-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 6628
• Molecular Formular: C8H4F3NO4
• Molecular Mass: 235.1168696
• Monoisotopic Mass: 235.00924227
• SMILES: c1c(cc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14)
• InChIKey: MYSAXQPTXWKDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-nitro-4-(trifluoromethyl)benzoic acid
• Synonyms: 2-Nitro-α,α,α-trifluor-p-toluic acid; 2-Nitro-4-(trifluoromethyl)benzoic acid; 2-Nitro-4-(trifluoromethyl)benzoic acid; 2-Nitro-4-(trifluoromethyl)benzoic acid 97%; 2-Nitro-4-trifluoromethylbenzoic acid; α,α,α-Trifluoro-2-nitro-p-toluic Acid; 4-(Trifluoromethyl)-2-nitrobenzoic Acid; 2-硝基-α,α,α-三氟对甲苯酸; 2-硝基-4-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 320-94-5
• MDL Number: MFCD00007142
• Beilstein Number: 1985588
• PubChem SID: 24887356; 24859755; 160969935
• PubChem CID: 642096

CALCULATED PROPERTIES

• Acid pKa: 1.6421595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91369957
• LogD (pH = 7.4): -1.0782477
• Log P: 2.4486613
• Molar Refractivity: 45.6084 cm^3
• Polarizability: 16.219307 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid; Powder
• Melting Point: 132-135°C; 134-138 °C; 134-138 °C(lit.); 134-138°C
• Hydrophobicity(logP): 2.211

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• 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: ≥97.0% (HPLC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: O2NC6H3(CF3)CO2H

DETAILS

Sigma Aldrich - 328901

Packaging
1 g in glass bottle