5-chlorofuro[2,3-b]pyridine-2-carbaldehyde

• ChemBase ID: 54435
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: c1(cnc2c(c1)cc(o2)C=O)Cl
• Canonical SMILES: O=Cc1cc2c(o1)ncc(c2)Cl
• InChI: InChI=1S/C8H4ClNO2/c9-6-1-5-2-7(4-11)12-8(5)10-3-6/h1-4H
• InChIKey: WLBQEFRYWSZECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorofuro[2,3-b]pyridine-2-carbaldehyde
• IUPAC Traditional name: 5-chlorofuro[2,3-b]pyridine-2-carbaldehyde
• Synonyms: 5-Chlorofuro[2,3-b]pyridine-2-carbaldehyde; 5-Chlorofuro[2,3-b]pyridine-2-carbaldehyde

Database IDs

• MDL Number: MFCD18803483
• PubChem SID: 162059198
• PubChem CID: 50988855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.518707
• LogD (pH = 7.4): 1.518707
• Log P: 1.518707
• Molar Refractivity: 43.9611 cm^3
• Polarizability: 16.986824 Å^3
• Polar Surface Area: 43.1 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): C8H4ClNO2

DETAILS

Sigma Aldrich - ADE001209

Other Notes
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