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

• ChemBase ID: 21416
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1(c(C(F)(F)F)ccnc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c(Cl)nccc1C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: FZIJHEOXLKCIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Chloro-4-(trifluoromethyl)nicotinic acid; 2-Chloro-4-(trifluoromethyl)pyridine-3-carboxylic acid; 2-Chloro-4-(trifluoromethyl)pyridine-3-carboxylic acid; 3-Carboxy-2-chloro-4-(trifluoromethyl)pyridine; 2-Chloro-4-(trifluoromethyl)pyridine-3-carboxylic acid; 2-Chloro-4-(trifluoromethyl)nicotinic acid; 2-Chloro-4-(trifluoromethyl)nicotinic acid; 2-氯-4-(三氟甲基)烟酸; 2-氯-4-(三氟甲基)吡啶-3-羧酸; 2-氯-4-(三氟甲基)尼克酸

Database IDs

• CAS Number: 590371-81-6
• MDL Number: MFCD08458125
• PubChem SID: 160984723
• PubChem CID: 11770138

CALCULATED PROPERTIES

• Acid pKa: 3.4935145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11710641
• LogD (pH = 7.4): -1.2621498
• Log P: 2.1152267
• Molar Refractivity: 42.9971 cm^3
• Polarizability: 15.377129 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160 °C; 157-160°C; 158-159°C; 159 - 160 °C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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%; 97%; 98%
• Empirical Formula (Hill Notation): C7H3ClF3NO2

DETAILS

Sigma Aldrich - 700622

Packaging
500 mg in glass bottle