3,5-dichloro-2-methoxy-4,6-dimethylbenzaldehyde

• ChemBase ID: 15458
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: c1(c(c(c(c(c1C)Cl)C)Cl)OC)C=O
• Canonical SMILES: COc1c(C=O)c(C)c(c(c1Cl)C)Cl
• InChI: InChI=1S/C10H10Cl2O2/c1-5-7(4-13)10(14-3)9(12)6(2)8(5)11/h4H,1-3H3
• InChIKey: GWLLAIYSBPHSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-methoxy-4,6-dimethylbenzaldehyde
• IUPAC Traditional name: 3,5-dichloro-2-methoxy-4,6-dimethylbenzaldehyde
• Synonyms: 3,5-Dichloro-2-methoxy-4,6-dimethyl-benzaldehyde

Database IDs

• MDL Number: MFCD06246854
• PubChem SID: 160978765
• PubChem CID: 26188673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.763009
• LogD (pH = 7.4): 3.763009
• Log P: 3.763009
• Molar Refractivity: 58.7972 cm^3
• Polarizability: 22.089966 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