2,6-dichloropyridine-4-carbaldehyde

• ChemBase ID: 15040
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1(cc(cc(n1)Cl)C=O)Cl
• Canonical SMILES: O=Cc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-3H
• InChIKey: MVCMPKYZHKUBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-4-carbaldehyde
• IUPAC Traditional name: 2,6-dichloropyridine-4-carbaldehyde
• Synonyms: 2,6-dichloropyridine-4-carbaldehyde; 2,6-Dichloropyridine-4-carbaldehyde; 2,6-Dichloro-4-pyridinecarboxaldehyde; 2,6-Dichloropyridine-4-carboxaldehyde; 2,6-Dichloropyridine-4-carboxaldehyde; 2,6-Dichloroisonicotinaldehyde; 2,6-二氯吡啶-4-羧醛; 2,6-二氯吡啶-4-甲醛

Database IDs

• CAS Number: 113293-70-2
• MDL Number: MFCD00124816
• PubChem SID: 160978347
• PubChem CID: 2761024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1165195
• LogD (pH = 7.4): 2.1165195
• Log P: 2.1165195
• Molar Refractivity: 42.2173 cm^3
• Polarizability: 15.309641 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48 °C; 48 - 50 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: >95%; 95%; 98%
• Empirical Formula (Hill Notation): C6H3Cl2NO

DETAILS

Sigma Aldrich - 709646

Packaging
250 mg in glass bottle