6-bromo-2-(chloromethyl)furo[3,2-b]pyridine

• ChemBase ID: 44983
• Molecular Formular: C8H5BrClNO
• Molecular Mass: 246.4884
• Monoisotopic Mass: 244.92430347
• SMILES: c1(cnc2c(c1)oc(c2)CCl)Br
• Canonical SMILES: ClCc1cc2c(o1)cc(cn2)Br
• InChI: InChI=1S/C8H5BrClNO/c9-5-1-8-7(11-4-5)2-6(3-10)12-8/h1-2,4H,3H2
• InChIKey: URCGPXXHAADRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(chloromethyl)furo[3,2-b]pyridine
• IUPAC Traditional name: 6-bromo-2-(chloromethyl)furo[3,2-b]pyridine
• Synonyms: 6-Bromo-2-(chloromethyl)furo[3,2-b]pyridine; 6-Bromo-2-(chloromethyl)furo[3,2-b]pyridine

Database IDs

• CAS Number: 1186310-94-0
• MDL Number: MFCD12922808
• PubChem SID: 162049746
• PubChem CID: 46737948

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5765219
• LogD (pH = 7.4): 2.5765426
• Log P: 2.5765429
• Molar Refractivity: 49.7374 cm^3
• Polarizability: 20.341372 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H5BrClNO

DETAILS

Sigma Aldrich - ADE001190

Other Notes
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