4-hydroxy-3-(2H3)methoxybenzaldehyde

• ChemBase ID: 135982
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: COc1cc(ccc1O)C=O
• Canonical SMILES: COc1cc(C=O)ccc1O
• InChI: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
• InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(^2H₃)methoxybenzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-(^2H₃)methoxybenzaldehyde
• Synonyms: 4-Hydroxy-3-methoxy-d3 benzaldehyde; Vanillin-d3; Vanillin-d3; 4-Hydroxy-3-methoxybenzaldehyde-d3; 4-羟基-3-甲氧基-d3 苯甲醛; 香草醛-d3

Database IDs

• CAS Number: 74495-74-2
• MDL Number: MFCD08702848
• PubChem SID: 162230253
• PubChem CID: 10749408

CALCULATED PROPERTIES

• Acid pKa: 7.807246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.222392
• LogD (pH = 7.4): 1.0822749
• Log P: 1.2245116
• Molar Refractivity: 41.0861 cm^3
• Polarizability: 15.364267 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform,
• Apperance: Off-White Solid
• Melting Point: 81-83 °C(lit.)
• Boiling Point: 170 °C/15 mmHg(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 155.42 by atom % calculation
• Empirical Formula (Hill Notation): C8D3H5O3

DETAILS

Sigma Aldrich - 606170

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.