2,5-dichloropyridine-4-carboxylic acid

• ChemBase ID: 32918
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: c1(C(=O)O)c(cnc(c1)Cl)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H,10,11)
• InChIKey: GFOVTTQVBDEYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2,5-dichloropyridine-4-carboxylic acid
• Synonyms: 2,5-Dichloropyridine-4-carboxylic acid; 4-Carboxy-2,5-dichloropyridine; 2,5-Dichloroisonicotinic acid; 2,5-Dichloroisonicotinic acid; 2,5-Dichloropyridine-4-carboxylic acid; 2,5-二氯异烟酸; 2,5-二氯吡啶-4-甲酸

Database IDs

• CAS Number: 88912-26-9
• MDL Number: MFCD00466640
• PubChem SID: 160996225
• PubChem CID: 2736087

CALCULATED PROPERTIES

• Acid pKa: 3.4618762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1868726
• LogD (pH = 7.4): -1.5450019
• Log P: 1.8414228
• Molar Refractivity: 41.8282 cm^3
• Polarizability: 15.809859 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-240 °C; 235-240°C; 235-240°C; 236 - 238 °C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3Cl2NO2

DETAILS

Sigma Aldrich - 706299

Packaging
1 g in glass bottle