2-(4-formylpyridin-2-yl)pyridine-4-carbaldehyde

• ChemBase ID: 52693
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: c1cc(cc(n1)c1nccc(c1)C=O)C=O
• Canonical SMILES: O=Cc1ccnc(c1)c1nccc(c1)C=O
• InChI: InChI=1S/C12H8N2O2/c15-7-9-1-3-13-11(5-9)12-6-10(8-16)2-4-14-12/h1-8H
• InChIKey: UJCACAOPZBJKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylpyridin-2-yl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-(4-formylpyridin-2-yl)pyridine-4-carbaldehyde
• Synonyms: 2,2'-Bipyridine-4,4'-dicarbaldehyde; 2,2′-Bipyridine-4,4′-dicarboxaldehyde; [2,2'-Bipyridine]-4,4'-dicarbaldehyde; 2,2′-联吡啶-4,4′-二甲醛

Database IDs

• CAS Number: 99970-84-0
• MDL Number: MFCD00667770
• PubChem SID: 24871033; 162057456
• PubChem CID: 4171663

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3817984
• LogD (pH = 7.4): 1.3818313
• Log P: 1.3818316
• Molar Refractivity: 59.3044 cm^3
• Polarizability: 23.281403 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C12H8N2O2

DETAILS

Sigma Aldrich - 474665

Packaging
500 mg in glass bottle