5-chloropyridin-3-ol

• ChemBase ID: 67780
• Molecular Formular: C5H4ClNO
• Molecular Mass: 129.54436
• Monoisotopic Mass: 128.99814143
• SMILES: c1c(cc(cn1)Cl)O
• Canonical SMILES: Oc1cncc(c1)Cl
• InChI: InChI=1S/C5H4ClNO/c6-4-1-5(8)3-7-2-4/h1-3,8H
• InChIKey: TUIDQYRZDZRHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridin-3-ol
• IUPAC Traditional name: 5-chloropyridin-3-ol
• Synonyms: 5-Chloro-3-hydroxypyridine; 5-Chloropyridin-3-ol; 3-Chloro-5-hydroxypyridine; 5-Chloro-3-pyridinol; 5-Chloro-3-hydroxypyridine; 5-chloropyridin-3-ol; 5-氯-3-吡啶醇; 5-氯-3-羟基吡啶

Database IDs

• CAS Number: 74115-12-1
• EC Number: 277-727-7
• MDL Number: MFCD00006379
• Beilstein Number: 1422550
• PubChem SID: 162033515; 24853043
• PubChem CID: 582305

CALCULATED PROPERTIES

• Acid pKa: 7.973968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0515925
• LogD (pH = 7.4): 0.95560676
• Log P: 1.0560527
• Molar Refractivity: 30.6868 cm^3
• Polarizability: 11.969447 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163°C; 160 - 162°C; 160-162 °C(lit.); 160-162°C
• Hydrophobicity(logP): 1.774

Safety Information

• 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: 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%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H4ClNO

DETAILS

Sigma Aldrich - 218006

Packaging
10 g in glass bottle