3,5-dichloropyridine-4-carbaldehyde

• ChemBase ID: 89113
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: n1cc(c(c(c1)Cl)C=O)Cl
• Canonical SMILES: O=Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-1-9-2-6(8)4(5)3-10/h1-3H
• InChIKey: RBFNWOINNIOZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyridine-4-carbaldehyde
• IUPAC Traditional name: 3,5-dichloropyridine-4-carbaldehyde
• Synonyms: 3,5-Dichloropyridine-4-carboxaldehyde; 3,5-Dichloro-4-formylpyridine; 3,5-Dichloroisonicotinaldehyde; 3,5-DICHLORO-4-PYRIDINECARBOXALDEHYDE; 3,5-Dichloro-4-pyridinecarboxaldehyde; 3,5-二氯吡啶-4-甲醛

Database IDs

• CAS Number: 136590-83-5
• MDL Number: MFCD04039921
• PubChem SID: 24880644; 162075997
• PubChem CID: 2762988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6761636
• LogD (pH = 7.4): 1.6761651
• Log P: 1.6761651
• Molar Refractivity: 40.0947 cm^3
• Polarizability: 15.245216 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79 °C(lit.); 75-79°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C6H3Cl2NO

DETAILS

Sigma Aldrich - 572470

Packaging
5 g in glass bottle