3-hydroxy-4-(2H3)methoxybenzaldehyde

• ChemBase ID: 170839
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1cc(c(cc1C=O)O)OC
• Canonical SMILES: O=Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
• InChIKey: JVTZFYYHCGSXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(^2H₃)methoxybenzaldehyde
• IUPAC Traditional name: 3-hydroxy-4-(^2H₃)methoxybenzaldehyde
• Synonyms: Isovanillin-d3; 3-Hydroxyanisaldehyde-d3; 5-Formylguaiacol-d3; 5-Formyl-2-methoxyphenol-d3; 2-Methoxy-5-formylphenol-d3; 3-Hydroxy-4-(trideuteromethoxy)benzaldehyde; NSC 82996-d3; 3-Hydroxy-4-methoxybenzaldehyde-d3

Database IDs

• CAS Number: 74495-73-1
• PubChem SID: 164226749
• PubChem CID: 12998387

CALCULATED PROPERTIES

• Acid pKa: 9.392493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2244563
• LogD (pH = 7.4): 1.2201469
• Log P: 1.2245116
• Molar Refractivity: 41.0861 cm^3
• Polarizability: 15.364252 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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