(5-bromo-2-chloropyridin-3-yl)methanol

• ChemBase ID: 23775
• Molecular Formular: C6H5BrClNO
• Molecular Mass: 222.467
• Monoisotopic Mass: 220.92430347
• SMILES: c1(c(ncc(c1)Br)Cl)CO
• Canonical SMILES: OCc1cc(Br)cnc1Cl
• InChI: InChI=1S/C6H5BrClNO/c7-5-1-4(3-10)6(8)9-2-5/h1-2,10H,3H2
• InChIKey: ZZGSPGXWLOYKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-chloropyridin-3-yl)methanol
• IUPAC Traditional name: (5-bromo-2-chloropyridin-3-yl)methanol
• Synonyms: (5-Bromo-2-chloro-pyridin-3-yl)-methanol; (5-Bromo-2-chloro-3-pyridinyl)methanol; 5-Bromo-2-chloro-3-(hydroxymethyl)pyridine; (5-Bromo-2-chloro-3-pyridinyl)methanol; (5-Bromo-2-chloro-pyridin-3-yl)-methanol

Database IDs

• CAS Number: 742100-75-0
• MDL Number: MFCD08688594
• PubChem SID: 160987082
• PubChem CID: 23091039

CALCULATED PROPERTIES

• Acid pKa: 14.314205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.581198
• LogD (pH = 7.4): 1.5811981
• Log P: 1.5811981
• Molar Refractivity: 44.2059 cm^3
• Polarizability: 16.849173 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrClNO

DETAILS

Sigma Aldrich - ADE000402

Other Notes
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