6-chloropyridine-2-carboxylic acid

• ChemBase ID: 10402
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1c(nc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1cccc(n1)C(=O)O
• InChI: InChI=1S/C6H4ClNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)
• InChIKey: ZLKMOIHCHCMSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloropicolinic acid
• Synonyms: 6-Chloropyridine-2-carboxylic acid; 6-chloropicolinic acid; 2-Chloropyridine-6-carboxylic acid; 6-Chloropicolinic acid; 6-Chloropyridine-2-carboxylic acid; 6-氯吡啶甲酸; 6-氯吡啶-2-甲酸

Database IDs

• CAS Number: 4684-94-0
• EC Number: 000-000-0
• MDL Number: MFCD00155390
• Beilstein Number: 115849
• PubChem SID: 160973709; 24885531
• PubChem CID: 20812

CALCULATED PROPERTIES

• Acid pKa: 3.5907254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2844197
• LogD (pH = 7.4): -1.7242013
• Log P: 1.6232284
• Molar Refractivity: 36.6514 cm^3
• Polarizability: 13.810521 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; 189 - 191°C; 190-191°C; 194°C
• Hydrophobicity(logP): 1.975

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: TJ7535000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• 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%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4ClNO2

DETAILS

Sigma Aldrich - 680044

Packaging
1, 5 g in glass bottle