2-chloropyridin-3-ol

• ChemBase ID: 13689
• Molecular Formular: C5H4ClNO
• Molecular Mass: 129.54436
• Monoisotopic Mass: 128.99814143
• SMILES: c1(c(nccc1)Cl)O
• Canonical SMILES: Oc1cccnc1Cl
• InChI: InChI=1S/C5H4ClNO/c6-5-4(8)2-1-3-7-5/h1-3,8H
• InChIKey: RSOPTYAZDFSMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridin-3-ol
• IUPAC Traditional name: 3-pyridinol, 2-chloro-
• Synonyms: 2-chloropyridin-3-ol; 2-Chloro-3-pyridinol; 2-Chloro-3-hydroxypyridine; 2-CHLORO-3-HYDROXY PYRIDINE; 2-Chloropyridin-3-ol; 2-Chloro-3-hydroxypyridine; 2-氯-3-吡啶醇; 2-氯-3-羟基吡啶

Database IDs

• CAS Number: 6636-78-8
• EC Number: 229-635-3
• MDL Number: MFCD00006235
• Beilstein Number: 2216
• PubChem SID: 160976996; 24847271
• PubChem CID: 81136

CALCULATED PROPERTIES

• Acid pKa: 7.2783103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2691598
• LogD (pH = 7.4): 0.92218614
• Log P: 1.27623
• Molar Refractivity: 31.7481 cm^3
• Polarizability: 12.029319 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172°C; 170°C; 170-172 °C(lit.); 170-172°C
• Hydrophobicity(logP): 1.444

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UU7707000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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: 95%; 98%
• Empirical Formula (Hill Notation): C5H4ClNO

DETAILS

MP Biomedicals - 05222945

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 116203

Packaging
5, 25 g in glass bottle