2-chloro-5-phenylpyridine-3-carbaldehyde

• ChemBase ID: 140852
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: c1ccc(cc1)c1cc(c(nc1)Cl)C=O
• Canonical SMILES: O=Cc1cc(cnc1Cl)c1ccccc1
• InChI: InChI=1S/C12H8ClNO/c13-12-11(8-15)6-10(7-14-12)9-4-2-1-3-5-9/h1-8H
• InChIKey: QBFNWWRKCSBZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-phenylpyridine-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-5-phenylpyridine-3-carbaldehyde
• Synonyms: 2-Chloro-5-phenylpyridine-3-carboxaldehyde; 2-氯-5-苯基吡啶-3-甲醛

Database IDs

• CAS Number: 176433-57-1
• MDL Number: MFCD06616561
• PubChem SID: 162235090
• PubChem CID: 3232568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9395223
• LogD (pH = 7.4): 2.939523
• Log P: 2.939523
• Molar Refractivity: 61.4874 cm^3
• Polarizability: 24.22228 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-98 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 687014

Packaging
1 g in glass bottle