2-(6-chloropyridin-3-yl)acetic acid

• ChemBase ID: 21397
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(cnc(cc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C7H6ClNO2/c8-6-2-1-5(4-9-6)3-7(10)11/h1-2,4H,3H2,(H,10,11)
• InChIKey: XWVPSJPQWOVRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-3-yl)acetic acid
• IUPAC Traditional name: (6-chloropyridin-3-yl)acetic acid
• Synonyms: 6-Chloropyridin-3-ylacetic acid; 2-Chloropyridin-5-ylacetic acid 95%; 2-Chloropyridine-5-acetic acid; 2-(6-chloropyridin-3-yl)acetic acid; 6-Chloro-3-pyridylacetic acid; 6-Chloro-3-pyridineacetic acid; (6-Chloro-pyridin-3-yl)-acetic acid; 6-氯-3-吡啶乙酸

Database IDs

• CAS Number: 39891-13-9
• MDL Number: MFCD01863172
• PubChem SID: 160984704
• PubChem CID: 14071571

CALCULATED PROPERTIES

• Acid pKa: 3.1845577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0841806
• LogD (pH = 7.4): -2.2323613
• Log P: 1.2175435
• Molar Refractivity: 41.0748 cm^3
• Polarizability: 15.639695 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-169°C; 166 - 168°C; 172-176°C
• Hydrophobicity(logP): 0.714

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 97%; 98%