5-bromo-3-methylpyridin-2-ol

• ChemBase ID: 22223
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(cnc(c(c1)C)O)Br
• Canonical SMILES: Brc1cnc(c(c1)C)O
• InChI: InChI=1S/C6H6BrNO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9)
• InChIKey: HXPMRPRBABWPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89488-30-2
• MDL Number: MFCD00835173; MFCD03427657
• PubChem SID: 160985530; 24882774
• PubChem CID: 285436

CALCULATED PROPERTIES

• Acid pKa: 11.263069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3286183
• LogD (pH = 7.4): 2.3285804
• Log P: 2.3286395
• Molar Refractivity: 38.8595 cm^3
• Polarizability: 14.724622 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 174°C; 170-174 °C(lit.)
• Hydrophobicity(logP): 2.373

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38-41
• Safety Statements: 36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 636355

Packaging
1 g in glass bottle