2,6-dimethoxypyridine-3-carbaldehyde

• ChemBase ID: 63893
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1c(c(ccc1OC)C=O)OC
• Canonical SMILES: COc1nc(OC)ccc1C=O
• InChI: InChI=1S/C8H9NO3/c1-11-7-4-3-6(5-10)8(9-7)12-2/h3-5H,1-2H3
• InChIKey: UWHJWEBMUYYQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 2,6-dimethoxypyridine-3-carbaldehyde
• Synonyms: 2,6-Dimethoxypyridine-3-carboxaldehyde; 2,6-Dimethoxy-3-formylpyridine; 2,6-Dimethoxynicotinaldehyde; 2,6-Dimethoxypyridine-3-carboxaldehyde; 3-Formyl-2,6-dimethoxypyridine; 2,6-DIMETHOXY-3-FORMYLPYRIDINE; 2,6-二甲氧基吡啶-3-甲醛

Database IDs

• CAS Number: 58819-72-0
• MDL Number: MFCD08064048
• PubChem SID: 162029632
• PubChem CID: 12269211

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3416429
• LogD (pH = 7.4): 1.3416482
• Log P: 1.3416482
• Molar Refractivity: 44.0385 cm^3
• Polarizability: 16.413519 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72 °C; 68-72°C

Safety Information

• Storage Warning: Harmful/Corrosive/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - 657468

Packaging
1, 5 g in glass bottle