3,4,5-tris(2H3)methoxybenzaldehyde

• ChemBase ID: 179176
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1c(c(c(cc1C=O)OC)OC)OC
• Canonical SMILES: COc1cc(C=O)cc(c1OC)OC
• InChI: InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3
• InChIKey: OPHQOIGEOHXOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-tris(^2H₃)methoxybenzaldehyde
• IUPAC Traditional name: 3,4,5-tris(^2H₃)methoxybenzaldehyde
• Synonyms: 3,4,5-Trimethoxy-benzaldehyde-d9; NSC 16692-d9; 3,4,5-Trimethoxybenzaldehyde-d9

Database IDs

• CAS Number: 1189721-06-9
• PubChem SID: 164235086
• PubChem CID: 45040632

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2127343
• LogD (pH = 7.4): 1.2127343
• Log P: 1.2127343
• Molar Refractivity: 52.0316 cm^3
• Polarizability: 19.812416 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: White Solid