3,5-dichloropyridin-2-ol

• ChemBase ID: 89247
• Molecular Formular: C5H3Cl2NO
• Molecular Mass: 163.98942
• Monoisotopic Mass: 162.95916908
• SMILES: n1c(c(cc(c1)Cl)Cl)O
• Canonical SMILES: Clc1cnc(c(c1)Cl)O
• InChI: InChI=1S/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)
• InChIKey: ZICOPWJJZSJEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyridin-2-ol
• IUPAC Traditional name: 3,5-dichloropyridin-2-ol
• Synonyms: 3,5-Dichloropyridin-2-ol; 3,5-Dichloro-2-hydroxypyridine; 3,5-Dichloro-2-hydroxypyridine; 3,5-二氯-2-羟基吡啶

Database IDs

• CAS Number: 5437-33-2
• EC Number: 226-609-3
• MDL Number: MFCD00126915
• PubChem SID: 162076129; 24880730
• PubChem CID: 79496

CALCULATED PROPERTIES

• Acid pKa: 9.404319
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2545016
• LogD (pH = 7.4): 2.2503343
• Log P: 2.254555
• Molar Refractivity: 35.8051 cm^3
• Polarizability: 13.957788 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(lit.)

Safety Information

• RTECS: UV1146300
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3Cl2NO

DETAILS

Sigma Aldrich - 574414

Packaging
1, 5 g in glass bottle