2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 28676
• Molecular Formular: C7H3F4NO2
• Molecular Mass: 209.0978328
• Monoisotopic Mass: 209.00999122
• SMILES: c1(c(c(ccn1)C(F)(F)F)C(=O)O)F
• Canonical SMILES: OC(=O)c1c(F)nccc1C(F)(F)F
• InChI: InChI=1S/C7H3F4NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: ABXMDMDQUVWALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Fluoro-4-(trifluoromethyl)nicotinic acid; 2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid; 2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid; 2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid, 97%; 2-Fluoro-4-(trifluoromethyl)nicotinic acid; 2-氟-4-(三氟甲基)烟酸; 2-氟-4-(三氟甲基)吡啶-3-羧酸; 2-氟-4-(三氟甲基)烟酸

Database IDs

• CAS Number: 1040681-74-0
• MDL Number: MFCD10687403
• PubChem SID: 160991983
• PubChem CID: 28307766

CALCULATED PROPERTIES

• Acid pKa: 4.3938174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6903465
• LogD (pH = 7.4): -1.0651237
• Log P: 1.8276374
• Molar Refractivity: 38.3621 cm^3
• Polarizability: 13.272541 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C; 95-100 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H3F4NO2

DETAILS

Sigma Aldrich - 707376

Packaging
1 g in glass bottle
250 mg in glass bottle