3-methylpyridine-2-carbaldehyde

• ChemBase ID: 18000
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: c1(ncccc1C)C=O
• Canonical SMILES: O=Cc1ncccc1C
• InChI: InChI=1S/C7H7NO/c1-6-3-2-4-8-7(6)5-9/h2-5H,1H3
• InChIKey: JDYVLWWFVYNMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-2-carbaldehyde
• IUPAC Traditional name: 3-methylpyridine-2-carbaldehyde
• Synonyms: 3-Methyl-pyridine-2-carbaldehyde; 3-Methylpicolinaldehyde; 2-Formyl-3-methylpyridine; 3-Methylpyridine-2-carboxaldehyde; 3-Methylpyridine-2-carbaldehyde; 3-Methylpyridine-2-carboxaldehyde; 3-METHYL-2-PYRIDINECARBOXALDEHYDE; 3-Methylpicolinaldehyde; 3-甲基吡啶-2-甲醛; 3-甲基-2-吡啶醛

Database IDs

• CAS Number: 55589-47-4
• MDL Number: MFCD02181144
• PubChem SID: 160981307
• PubChem CID: 1501874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.642078
• LogD (pH = 7.4): 1.6558614
• Log P: 1.6560402
• Molar Refractivity: 35.1411 cm^3
• Polarizability: 13.09276 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 163.4 °F; 73 °C; 73.9°C; 73°C(163°F)
• Density: 1.0795; 1.08; 1.080 g/mL at 25 °C
• Refractive Index: 1.538; n20/D 1.538

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37-60; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7NO

DETAILS

Sigma Aldrich - 699071

Packaging
1 g in glass bottle