2-bromo-6-(chloromethyl)pyridin-3-ol

• ChemBase ID: 61851
• Molecular Formular: C6H5BrClNO
• Molecular Mass: 222.467
• Monoisotopic Mass: 220.92430347
• SMILES: n1c(c(ccc1CCl)O)Br
• Canonical SMILES: ClCc1ccc(c(n1)Br)O
• InChI: InChI=1S/C6H5BrClNO/c7-6-5(10)2-1-4(3-8)9-6/h1-2,10H,3H2
• InChIKey: ZUHKZAVBOLRYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(chloromethyl)pyridin-3-ol
• IUPAC Traditional name: 2-bromo-6-(chloromethyl)pyridin-3-ol
• Synonyms: 2-Bromo-6-(chloromethyl)-3-pyridinol

Database IDs

• MDL Number: MFCD20921568
• PubChem SID: 162027590
• PubChem CID: 66545167

CALCULATED PROPERTIES

• Acid pKa: 7.2424498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0873704
• LogD (pH = 7.4): 1.7212654
• Log P: 2.0949967
• Molar Refractivity: 43.6917 cm^3
• Polarizability: 16.79165 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%