3-chloropyridine-4-carbaldehyde

• ChemBase ID: 59449
• Molecular Formular: C6H4ClNO
• Molecular Mass: 141.55506
• Monoisotopic Mass: 140.99814143
• SMILES: c1c(c(ccn1)C=O)Cl
• Canonical SMILES: O=Cc1ccncc1Cl
• InChI: InChI=1S/C6H4ClNO/c7-6-3-8-2-1-5(6)4-9/h1-4H
• InChIKey: ZVGDKOQPJCOCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridine-4-carbaldehyde
• IUPAC Traditional name: 3-chloropyridine-4-carbaldehyde
• Synonyms: 3-Chloro-4-pyridinecarbaldehyde; 3-Chloroisonicotinaldehyde; 3-Chloro-4-pyridinecarboxaldehyde; 3-CHLOROISONICOTINALDEHYDE; 3-Chloropyridine-4-carboxaldehyde; 3-氯异烟醛; 3-氯-4-吡啶甲醛

Database IDs

• CAS Number: 72990-37-5
• MDL Number: MFCD06200712
• PubChem SID: 24882800; 162064212
• PubChem CID: 2762995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0720658
• LogD (pH = 7.4): 1.0721197
• Log P: 1.0721204
• Molar Refractivity: 35.2899 cm^3
• Polarizability: 13.263058 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38-43
• Safety Statements: 37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H4ClNO

DETAILS

Sigma Aldrich - 636746

Packaging
1, 5 g in glass bottle