2,3,5-trichloropyridine-4-carboxylic acid

• ChemBase ID: 43322
• Molecular Formular: C6H2Cl3NO2
• Molecular Mass: 226.44458
• Monoisotopic Mass: 224.91511135
• SMILES: c1(c(c(ncc1Cl)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1ncc(c(c1Cl)C(=O)O)Cl
• InChI: InChI=1S/C6H2Cl3NO2/c7-2-1-10-5(9)4(8)3(2)6(11)12/h1H,(H,11,12)
• InChIKey: TYMTYHMQJHSRIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trichloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2,3,5-trichloropyridine-4-carboxylic acid
• Synonyms: 2,3,5-Trichloropyridine-4-carboxylic acid; 4-Carboxy-2,3,5-trichloropyridine; 2,3,5-Trichloroisonicotinic acid; 2,3,5-Trichloropyridine-4-carboxylic acid

Database IDs

• CAS Number: 406676-18-4
• MDL Number: MFCD11044390
• PubChem SID: 162048085
• PubChem CID: 10944163

CALCULATED PROPERTIES

• Acid pKa: 3.3499556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31011987
• LogD (pH = 7.4): -0.9695632
• Log P: 2.4454675
• Molar Refractivity: 46.633 cm^3
• Polarizability: 17.85914 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 194 °C; 193-194°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%