6-chloropyridine-3-carboxylic acid

• ChemBase ID: 11753
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1(cnc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)
• InChIKey: UAWMVMPAYRWUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloropyridine-3-carboxylic acid
• Synonyms: 6-Chloronicotinic acid; 6-Chloropyridine-3-carboxylic acid; 6-Chloronicotinic acid 98%; 6-Chloronicotinic acid; 6-Chloronicotinic acid; 6-Chloropyridine-3-carboxylic acid; 6-氯吡啶-3-甲酸; 6-氯烟酸; 6-氯烟酸; 6-氯吡啶-3-甲酸

Database IDs

• CAS Number: 5326-23-8
• EC Number: 226-201-5
• MDL Number: MFCD00006241
• Beilstein Number: 115993
• PubChem SID: 24855312; 160975060; 24849608
• PubChem CID: 79222

CALCULATED PROPERTIES

• Acid pKa: 3.7332118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5294354
• LogD (pH = 7.4): -2.0544488
• Log P: 1.2373781
• Molar Refractivity: 37.0234 cm^3
• Polarizability: 13.807774 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-190 °C; 190 °C (dec.)(lit.); 190-192(dec.)°C; 191-195°C; ca 192°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: 26-36; 26-37
• TSCA Listed: true; 是
• 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: ≥97.0% (T); ≥98.0% (HPLC); 98%; 99%
• Grade: analytical standard; purum
• Empirical Formula (Hill Notation): C6H4ClNO2

DETAILS

MP Biomedicals - 02150631

Crystalline
Purity: 99%

Sigma Aldrich - 156353

Packaging
1, 5 g in glass bottle
25, 100 g in poly bottle