3-chloropyridin-2-ol

• ChemBase ID: 76859
• Molecular Formular: C5H4ClNO
• Molecular Mass: 129.54436
• Monoisotopic Mass: 128.99814143
• SMILES: n1c(c(ccc1)Cl)O
• Canonical SMILES: Clc1cccnc1O
• InChI: InChI=1S/C5H4ClNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)
• InChIKey: XTYNIPUFKBBALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridin-2-ol
• IUPAC Traditional name: 3-chloropyridin-2-ol
• Synonyms: 3-Chloro-2-pyridinol; 3-Chloro-2(1H)-pyridone; 3-Chloro-2-hydroxypyridine; 3-Chloropyridin-2-ol; 3-Chloro-2-hydroxypyridine; 3-氯-2-羟基吡啶

Database IDs

• CAS Number: 13466-35-8
• EC Number: 000-000-0
• MDL Number: MFCD01646109
• Beilstein Number: 109845
• PubChem SID: 162041761
• PubChem CID: 582210

CALCULATED PROPERTIES

• Acid pKa: 9.821015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6504815
• LogD (pH = 7.4): 1.6488879
• Log P: 1.6505103
• Molar Refractivity: 31.0003 cm^3
• Polarizability: 11.987358 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%