5-methoxypyridine-3-carbaldehyde

• ChemBase ID: 23757
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1(cncc(c1)C=O)OC
• Canonical SMILES: COc1cncc(c1)C=O
• InChI: InChI=1S/C7H7NO2/c1-10-7-2-6(5-9)3-8-4-7/h2-5H,1H3
• InChIKey: YOVIXSRXKCZJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 5-methoxypyridine-3-carbaldehyde
• Synonyms: 5-Methoxypyridine-3-carboxaldehyde; 3-Formyl-5-methoxypyridine; 5-Methoxynicotinaldehyde; 5-Methoxy-pyridine-3-carbaldehyde; 5-Methoxy-3-pyridinecarboxaldehyde; 5-METHOXY-3-PYRIDINECARBOXALDEHYDE; 5-甲氧基-吡啶-3-甲醛

Database IDs

• CAS Number: 113118-83-5
• MDL Number: MFCD07437946
• PubChem SID: 160987064; 24884853
• PubChem CID: 10975549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3062139
• LogD (pH = 7.4): 0.3103514
• Log P: 0.31040448
• Molar Refractivity: 36.9483 cm^3
• Polarizability: 13.859754 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32 °C; 33-34°C
• Flash Point: 100 °C; 100°C; 212 °F

Safety Information

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

Product Information

• Purity: 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C7H9NO2

DETAILS

Sigma Aldrich - 676489

Packaging
1 g in glass bottle