4,6-dichloro-2,5-diphenylpyrimidine

• ChemBase ID: 148582
• Molecular Formular: C16H10Cl2N2
• Molecular Mass: 301.17
• Monoisotopic Mass: 300.02210369
• SMILES: c1ccc(cc1)c1c(nc(nc1Cl)c1ccccc1)Cl
• Canonical SMILES: Clc1nc(nc(c1c1ccccc1)Cl)c1ccccc1
• InChI: InChI=1S/C16H10Cl2N2/c17-14-13(11-7-3-1-4-8-11)15(18)20-16(19-14)12-9-5-2-6-10-12/h1-10H
• InChIKey: SYZDNTMHIDTVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2,5-diphenylpyrimidine
• IUPAC Traditional name: 4,6-dichloro-2,5-diphenylpyrimidine
• Synonyms: 4,6-Dichloro-2,5-diphenylpyrimidine; 4,6-二氯-2,5-联苯嘧啶

Database IDs

• CAS Number: 29133-99-1
• MDL Number: MFCD00209572
• PubChem SID: 162242757; 24866646
• PubChem CID: 4116137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.770192
• LogD (pH = 7.4): 5.7701926
• Log P: 5.7701926
• Molar Refractivity: 95.0018 cm^3
• Polarizability: 33.67177 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 130-133 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 99%
• Empirical Formula (Hill Notation): C16H10Cl2N2

DETAILS

Sigma Aldrich - 425591

Packaging
1 g in glass bottle