2-chloropyridine-3-carboxylic acid

• ChemBase ID: 12181
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1cnc(c(c1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cccnc1Cl
• InChI: InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
• InChIKey: IBRSSZOHCGUTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloropyridine-3-carboxylic acid
• Synonyms: 2-Chloronicotinic acid; 2-Chloropyridine-3-carboxylic acid; 2-Chloronicotinic acid 98%; 2-Chloronicotinic acid; 2-Chloronicotinic acid; 2-Chloropyridine-3-carboxylic acid; 2-氯烟酸; 2-氯烟酸; 2-氯吡啶-3-甲酸

Database IDs

• CAS Number: 26371-07-3; 2942-59-8
• EC Number: 220-937-0
• MDL Number: MFCD00006236; MFCD00006515
• Beilstein Number: 119023
• PubChem SID: 160975488; 24849018
• PubChem CID: 76258

CALCULATED PROPERTIES

• Acid pKa: 3.6115394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6471295
• LogD (pH = 7.4): -2.1017025
• Log P: 1.2373781
• Molar Refractivity: 37.0234 cm^3
• Polarizability: 13.82165 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175°C (dec.); 176-178 °C (dec.)(lit.); 176-178(dec.)°C; ca 177°C(dec); ca 180°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• 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: true; 是
• 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: ≥99%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H4ClNO2

DETAILS

MP Biomedicals - 02150630

Purity: 99+%

Sigma Aldrich - 150339

Packaging
10, 50 g in poly bottle