2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 10127
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1c(nc(c(c1)C(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-3(6(13)14)1-2-4(12-5)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: DXRBTBMFFGEVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Chloro-6-(trifluoromethyl)nicotinic acid; 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid; 2-Chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid; 2-Chloro-6-(trifluoromethyl)nicotinic acid; 2-Chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid; 2-Chloro-6-(trifluoromethyl)nicotinic acid; 2-氯-6-(三氟甲基)烟酸; 2-氯-6-(三氟甲基)烟酸; 2-氯-6-(三氟甲基)吡啶-3-羧酸

Database IDs

• CAS Number: 280566-45-2
• EC Number: None
• MDL Number: MFCD01862658
• PubChem SID: 160973434
• PubChem CID: 2778210

CALCULATED PROPERTIES

• Acid pKa: 3.6077507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61319643
• LogD (pH = 7.4): -0.83924216
• Log P: 2.501077
• Molar Refractivity: 42.6251 cm^3
• Polarizability: 15.379814 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C; 117-120 °C; 118-120°C; 120-122°C
• Hydrophobicity(logP): 1.709

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H3ClF3NO2

DETAILS

Sigma Aldrich - 708208

Packaging
250 mg in glass bottle