5-(4-chloro-3-methylphenoxymethyl)furan-2-carbaldehyde

• ChemBase ID: 25862
• Molecular Formular: C13H11ClO3
• Molecular Mass: 250.67764
• Monoisotopic Mass: 250.03967189
• SMILES: o1c(ccc1COc1cc(c(cc1)Cl)C)C=O
• Canonical SMILES: O=Cc1ccc(o1)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C13H11ClO3/c1-9-6-10(4-5-13(9)14)16-8-12-3-2-11(7-15)17-12/h2-7H,8H2,1H3
• InChIKey: YFCVKBSWUILOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3-methylphenoxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-chloro-3-methylphenoxymethyl)furan-2-carbaldehyde
• Synonyms: 5-(4-chloro-3-methylphenoxymethyl)furan-2-carbaldehyde; 5-[(4-Chloro-3-methylphenoxy)methyl]-2-furaldehyde

Database IDs

• MDL Number: MFCD02090894
• PubChem SID: 160989169
• PubChem CID: 1229862

CALCULATED PROPERTIES

• Log P: 3.3502638
• Molar Refractivity: 65.8322 cm^3
• Polarizability: 24.858 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3502638
• LogD (pH = 7.4): 3.3502638

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.71

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%