5-bromo-6-methylpyridin-2-ol

• ChemBase ID: 71094
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(c(ccc(n1)O)Br)C
• Canonical SMILES: Oc1ccc(c(n1)C)Br
• InChI: InChI=1S/C6H6BrNO/c1-4-5(7)2-3-6(9)8-4/h2-3H,1H3,(H,8,9)
• InChIKey: UJHCRBDEJPQFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methylpyridin-2-ol
• IUPAC Traditional name: 5-bromo-6-methylpyridin-2-ol
• Synonyms: 3-Bromo-6-hydroxy-2-methylpyridine; 5-bromo-6-methylpyridin-2-ol; 3-Bromo-6-hydroxy-2-methylpyridine; 5-Bromo-6-methylpyridin-2-ol; 3-Bromo-6-hydroxy-2-picoline; 3-Bromo-6-hydroxy-2-methylpyridine 98%; 3-溴-6-羟基-2-甲基吡啶

Database IDs

• CAS Number: 54923-31-8
• MDL Number: MFCD03427653
• PubChem SID: 162036799; 24881425
• PubChem CID: 2734417

CALCULATED PROPERTIES

• Acid pKa: 10.991429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9465377
• LogD (pH = 7.4): 1.9464778
• Log P: 1.9465884
• Molar Refractivity: 38.4098 cm^3
• Polarizability: 14.725166 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C; 199-203 °C(lit.); 199-203°C
• Hydrophobicity(logP): 2.423

Safety Information

• Storage Warning: Harmful/Corrosive/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrNO

DETAILS

Sigma Aldrich - 593206

Packaging
1 g in glass bottle