4-(dichloromethyl)-2,3,5,6-tetramethylbenzaldehyde

• ChemBase ID: 58383
• Molecular Formular: C12H14Cl2O
• Molecular Mass: 245.14496
• Monoisotopic Mass: 244.04217043
• SMILES: c1(c(c(c(c(c1C)C(Cl)Cl)C)C)C=O)C
• Canonical SMILES: O=Cc1c(C)c(C)c(c(c1C)C)C(Cl)Cl
• InChI: InChI=1S/C12H14Cl2O/c1-6-8(3)11(12(13)14)9(4)7(2)10(6)5-15/h5,12H,1-4H3
• InChIKey: IBYGLWWBFPWRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dichloromethyl)-2,3,5,6-tetramethylbenzaldehyde
• IUPAC Traditional name: 4-(dichloromethyl)-2,3,5,6-tetramethylbenzaldehyde
• Synonyms: 4-(Dichloromethyl)-2,3,5,6-tetramethylbenzaldehyde

Database IDs

• MDL Number: MFCD00447911
• PubChem SID: 162063146
• PubChem CID: 678546

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.995376
• LogD (pH = 7.4): 4.995376
• Log P: 4.995376
• Molar Refractivity: 67.7278 cm^3
• Polarizability: 24.784487 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false