2,4-dichloropyridine-3-carbaldehyde

• ChemBase ID: 43130
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1(c(nccc1Cl)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)ccnc1Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-1-2-9-6(8)4(5)3-10/h1-3H
• InChIKey: GWBHJHIZHNTJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyridine-3-carbaldehyde
• IUPAC Traditional name: 2,4-dichloropyridine-3-carbaldehyde
• Synonyms: 2,4-Dichloronicotinaldehyde; 2,4-Dichloronicotinaldehyde; 2,4-Dichloropyridine-3-carboxaldehyde; 2,4-Dichloropyridine-3-carboxaldehyde; 2,4-二氯烟醛; 2,4-二氯吡啶-3-甲醛

Database IDs

• CAS Number: 134031-24-6
• MDL Number: MFCD07437909
• PubChem SID: 162047893
• PubChem CID: 15053985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8963419
• LogD (pH = 7.4): 1.8963423
• Log P: 1.8963423
• Molar Refractivity: 41.156 cm^3
• Polarizability: 15.277533 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C; 72 - 75 °C; 72-75°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >97%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3Cl2NO

DETAILS

Sigma Aldrich - 711365

Packaging
500 mg in glass bottle