5-(2-chloro-6-methylphenoxymethyl)furan-2-carbaldehyde

• ChemBase ID: 283446
• Molecular Formular: C13H11ClO3
• Molecular Mass: 250.67764
• Monoisotopic Mass: 250.03967189
• SMILES: o1c(ccc1COc1c(Cl)cccc1C)C=O
• Canonical SMILES: O=Cc1ccc(o1)COc1c(C)cccc1Cl
• InChI: InChI=1S/C13H11ClO3/c1-9-3-2-4-12(14)13(9)16-8-11-6-5-10(7-15)17-11/h2-7H,8H2,1H3
• InChIKey: CUCYONZGTOHCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-6-methylphenoxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2-chloro-6-methylphenoxymethyl)furan-2-carbaldehyde
• Synonyms: 5-(2-chloro-6-methylphenoxymethyl)furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD03422321
• PubChem SID: 180668977
• PubChem CID: 7019246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3502638
• LogD (pH = 7.4): 3.3502638
• Log P: 3.3502638
• Molar Refractivity: 65.8322 cm^3
• Polarizability: 24.884949 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.48

Product Information

• Purity: 95%