5-(4-bromophenyl)-2-chloropyridine-3-carbaldehyde

• ChemBase ID: 142568
• Molecular Formular: C12H7BrClNO
• Molecular Mass: 296.54708
• Monoisotopic Mass: 294.93995353
• SMILES: c1cc(ccc1c1cc(c(nc1)Cl)C=O)Br
• Canonical SMILES: O=Cc1cc(cnc1Cl)c1ccc(cc1)Br
• InChI: InChI=1S/C12H7BrClNO/c13-11-3-1-8(2-4-11)9-5-10(7-16)12(14)15-6-9/h1-7H
• InChIKey: ONLSOUWWZPSWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-2-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(4-bromophenyl)-2-chloropyridine-3-carbaldehyde
• Synonyms: 5-(4-Bromophenyl)-2-chloropyridine-3-carboxaldehyde; 5-(4-溴苯基)-2-氯吡啶-3-甲醛

Database IDs

• CAS Number: 1119449-39-6
• MDL Number: MFCD11656158
• PubChem SID: 162236795
• PubChem CID: 71310766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7082748
• LogD (pH = 7.4): 3.7082756
• Log P: 3.7082756
• Molar Refractivity: 69.1102 cm^3
• Polarizability: 26.946663 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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%
• Empirical Formula (Hill Notation): C12H7BrClNO

DETAILS

Sigma Aldrich - 687030

Packaging
1 g in glass bottle