4-(2H3)methoxy-3,5-dimethoxybenzaldehyde

• ChemBase ID: 179177
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(c(c(cc(c1)C=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: 4-(^2H₃)methoxy-3,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 4-(^2H₃)methoxy-3,5-dimethoxybenzaldehyde
• Synonyms: 3,4,5-Trimethoxy-benzaldehyde-d3; NSC 16692-d3; 3,4,5-Trimethoxybenzaldehyde-d3

Database IDs

• CAS Number: 1219805-17-0
• PubChem SID: 164235087
• PubChem CID: 71752806

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: 19.810501 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Brown Solid