3-bromo-5-methylpyridin-2-ol

• ChemBase ID: 87675
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: n1c(c(cc(c1)C)Br)O
• Canonical SMILES: Cc1cnc(c(c1)Br)O
• InChI: InChI=1S/C6H6BrNO/c1-4-2-5(7)6(9)8-3-4/h2-3H,1H3,(H,8,9)
• InChIKey: KHBRMXVUQOVORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17282-02-9
• EC Number: 000-000-0
• MDL Number: MFCD03791312
• Beilstein Number: 1423374
• PubChem SID: 24882776; 162074715
• PubChem CID: 3725261

CALCULATED PROPERTIES

• Acid pKa: 10.330287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3286088
• LogD (pH = 7.4): 2.328136
• Log P: 2.3286395
• Molar Refractivity: 38.8595 cm^3
• Polarizability: 14.7303295 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158°C; 156-158°C; 78-82 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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: 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrNO

DETAILS

Sigma Aldrich - 636371

Packaging
1 g in glass bottle