6-(4-chlorophenyl)pyridine-2-carbaldehyde

• ChemBase ID: 142863
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: c1cc(nc(c1)c1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1cccc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H8ClNO/c13-10-6-4-9(5-7-10)12-3-1-2-11(8-15)14-12/h1-8H
• InChIKey: XCAKGLGKTYFLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(4-chlorophenyl)pyridine-2-carbaldehyde
• Synonyms: 6-(4-Chlorophenyl)-2-pyridinecarboxaldehyde; 6-(4-CHLOROPHENYL)PYRIDINE-2-CARBALDEHYDE; 6-(4-氯苯基)吡啶-2-醛

Database IDs

• CAS Number: 61704-30-1
• MDL Number: MFCD06410017
• PubChem SID: 162237089; 24884044
• PubChem CID: 12367083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.778741
• LogD (pH = 7.4): 3.7797265
• Log P: 3.7797391
• Molar Refractivity: 59.6689 cm^3
• Polarizability: 24.14891 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-97 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H8ClNO

DETAILS

Sigma Aldrich - 654574

Packaging
1, 5 g in glass bottle