3-hydroxy-4-methoxy(2,5,6-2H3)benzaldehyde

• ChemBase ID: 135826
• 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-methoxy(2,5,6-^2H₃)benzaldehyde
• IUPAC Traditional name: 3-hydroxy-4-methoxy(2,5,6-^2H₃)benzaldehyde
• Synonyms: 3-Hydroxy-4-methoxybenzaldehyde-2,5,6-d3; Isovanillin-2,5,6-d3; 3-羟基-4-甲氧基苯甲醛-2,5,6-d3; 异香兰醛-2,5,6-d3

Database IDs

• CAS Number: 1173018-82-0
• MDL Number: MFCD08702919
• PubChem SID: 162230097
• PubChem CID: 71309429

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: 15.3829975 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 155.11 by atom % calculation
• Empirical Formula (Hill Notation): C8D3H5O3

DETAILS

Sigma Aldrich - 637807

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.