pyridine-2,6-dicarbaldehyde

• ChemBase ID: 82126
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: n1c(cccc1C=O)C=O
• Canonical SMILES: O=Cc1cccc(n1)C=O
• InChI: InChI=1S/C7H5NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-5H
• InChIKey: PMWXGSWIOOVHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2,6-dicarbaldehyde
• IUPAC Traditional name: pyridine-2,6-dicarbaldehyde
• Synonyms: 2,6-pyridinedicarboxaldehyde; 2,6-Pyridinedicarboxaldehyde; 吡啶-2,6-二甲醛

Database IDs

• CAS Number: 5431-44-7
• EC Number: 226-589-6
• MDL Number: MFCD00010103
• PubChem SID: 24855502; 162069245
• PubChem CID: 79485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.529527
• LogD (pH = 7.4): 1.5296626
• Log P: 1.5296643
• Molar Refractivity: 36.2987 cm^3
• Polarizability: 13.254121 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-125 °C(lit.)
• Boiling Point: 152-154 °C/103 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5NO2

DETAILS

Sigma Aldrich - 256005

Packaging
1 g in glass bottle
250 mg in glass bottle