3,5-dichloro-4-methoxybenzaldehyde

• ChemBase ID: 15434
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c1(c(cc(cc1Cl)C=O)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1Cl)C=O
• InChI: InChI=1S/C8H6Cl2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
• InChIKey: LEEKELDJRCUBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methoxybenzaldehyde
• IUPAC Traditional name: 3,5-dichloro-4-methoxybenzaldehyde
• Synonyms: 3,5-Dichloro-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD04070684
• PubChem SID: 160978741
• PubChem CID: 883207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7361662
• LogD (pH = 7.4): 2.7361662
• Log P: 2.7361662
• Molar Refractivity: 48.7148 cm^3
• Polarizability: 18.614601 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false