5,6-dichloropyridine-3-carboxylic acid

• ChemBase ID: 13688
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: c1(C(=O)O)cc(c(nc1)Cl)Cl
• Canonical SMILES: OC(=O)c1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
• InChIKey: RNRLTTNKVLFZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloropyridine-3-carboxylic acid
• IUPAC Traditional name: 5,6-dichloropyridine-3-carboxylic acid
• Synonyms: 5,6-Dichloronicotinic acid; 5,6-Dichloropyridine-3-carboxylic acid; 5,6-Dichloronicotinic acid; 5,6-Dichloropyridine-3-carboxylic acid; 5,6-Dichloronicotinic acid; 5,6-二氯吡啶-3-甲酸; 5,6-二氯吡啶-3-羧酸; 5,6-二氯烟酸; 5,6-二氯烟酸

Database IDs

• CAS Number: 41667-95-2
• EC Number: 000-000-0
• MDL Number: MFCD00075181
• Beilstein Number: 383740
• PubChem SID: 24862135; 24860785; 160976995
• PubChem CID: 247987

CALCULATED PROPERTIES

• Acid pKa: 3.7152758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.057371583
• LogD (pH = 7.4): -1.4578328
• Log P: 1.8414228
• Molar Refractivity: 41.8282 cm^3
• Polarizability: 15.825355 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 163-167 °C; 163-168(dec.)°C; 164-168 °C(lit.); 166°C(dec); ca 164°C dec.

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: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: > 95%; ≥98.0% (HPLC); 96%; 97%; 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C6H3Cl2NO2

DETAILS

Sigma Aldrich - 340219

Packaging
25 g in poly bottle
5 g in glass bottle