5-(2,4-dichlorophenyl)furan-2-carbaldehyde

• ChemBase ID: 35523
• Molecular Formular: C11H6Cl2O2
• Molecular Mass: 241.07014
• Monoisotopic Mass: 239.97448479
• SMILES: c1(c2c(cc(cc2)Cl)Cl)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H6Cl2O2/c12-7-1-3-9(10(13)5-7)11-4-2-8(6-14)15-11/h1-6H
• InChIKey: WTXWLFKNQYWFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2,4-dichlorophenyl)furan-2-carbaldehyde
• Synonyms: 5-(2,4-dichlorophenyl)furan-2-carbaldehyde; 5-(2,4-Dichlorophenyl)-2-furaldehyde; 5-(2,4-Dichlorophenyl)furfural; 5-(2,4-二氯苯基)糠醛

Database IDs

• CAS Number: 56300-69-7
• MDL Number: MFCD00141622
• PubChem SID: 160998830; 24880414
• PubChem CID: 674998

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5213106
• LogD (pH = 7.4): 3.5213106
• Log P: 3.5213106
• Molar Refractivity: 59.6562 cm^3
• Polarizability: 23.810228 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-163 °C(lit.); 165 - 166 °C
• Hydrophobicity(logP): 3.978

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C11H6Cl2O2

DETAILS

Sigma Aldrich - 567981

Packaging
1 g in glass bottle