3,5-dichloropyridine-4-carboxylic acid

• ChemBase ID: 45251
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: n1cc(c(C(=O)O)c(c1)Cl)Cl
• Canonical SMILES: OC(=O)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)
• InChIKey: BUQPTOSHKHYHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyridine-4-carboxylic acid
• IUPAC Traditional name: 3,5-dichloropyridine-4-carboxylic acid
• Synonyms: 3,5-Dichloroisonicotinic acid; 3,5-Dichloropyridine-4-carboxylic acid; 3,5-Dichloropyridine-4-carboxylic acid; 3,5-Dichloropyridine-4-carboxylic acid; 3,5-Dichloroisonicotinic acid; 3,5-二氯异烟酸; 3,5-二氯吡啶-4-甲酸

Database IDs

• CAS Number: 13958-93-5
• MDL Number: MFCD01861975
• PubChem SID: 162050014; 24880762
• PubChem CID: 605763

CALCULATED PROPERTIES

• Acid pKa: 3.3688667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49623206
• LogD (pH = 7.4): -1.7893716
• Log P: 1.6212456
• Molar Refractivity: 40.7669 cm^3
• Polarizability: 15.789592 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H3Cl2NO2

DETAILS

Sigma Aldrich - 574880

Packaging
1, 5 g in glass bottle