2,4-dichloro-6-(4-fluorobenzoyl)pyrimidine

• ChemBase ID: 29763
• Molecular Formular: C11H5Cl2FN2O
• Molecular Mass: 271.0746032
• Monoisotopic Mass: 269.97629637
• SMILES: C(=O)(c1ccc(cc1)F)c1nc(nc(c1)Cl)Cl
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1cc(Cl)nc(n1)Cl
• InChI: InChI=1S/C11H5Cl2FN2O/c12-9-5-8(15-11(13)16-9)10(17)6-1-3-7(14)4-2-6/h1-5H
• InChIKey: QIULZDCQGAXJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(4-fluorobenzoyl)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-6-(4-fluorobenzoyl)pyrimidine
• Synonyms: (2,6-Dichloropyrimidin-4-yl)-(4-fluorophenyl)methanone; 2,6-Dichloro-4-(4-fluorobenzoyl)pyrimidine; 2,6-二氯-4-(4-氟苯甲酰基)嘧啶

Database IDs

• CAS Number: 1099597-81-5
• MDL Number: MFCD11100517
• PubChem SID: 160993070
• PubChem CID: 37859462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.770413
• LogD (pH = 7.4): 3.770413
• Log P: 3.770413
• Molar Refractivity: 64.5069 cm^3
• Polarizability: 23.94255 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%