2-chloro-1-benzofuran-3-carbaldehyde

• ChemBase ID: 244675
• Molecular Formular: C9H5ClO2
• Molecular Mass: 180.5878
• Monoisotopic Mass: 179.99780708
• SMILES: c1(c(oc2c1cccc2)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)oc2c1cccc2
• InChI: InChI=1S/C9H5ClO2/c10-9-7(5-11)6-3-1-2-4-8(6)12-9/h1-5H
• InChIKey: RHMCNPQUJWYBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-benzofuran-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-1-benzofuran-3-carbaldehyde
• Synonyms: 2-chloro-1-benzofuran-3-carbaldehyde

Database IDs

• MDL Number: MFCD09035237
• PubChem SID: 164300585
• PubChem CID: 12735528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1639268
• LogD (pH = 7.4): 2.1639268
• Log P: 2.1639268
• Molar Refractivity: 46.289 cm^3
• Polarizability: 18.57323 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%