4-(4-bromophenyl)-2-methylpyrimidine

• ChemBase ID: 297524
• Molecular Formular: C11H9BrN2
• Molecular Mass: 249.10656
• Monoisotopic Mass: 247.9949103
• SMILES: Cc1nccc(n1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ccnc(n1)C
• InChI: InChI=1S/C11H9BrN2/c1-8-13-7-6-11(14-8)9-2-4-10(12)5-3-9/h2-7H,1H3
• InChIKey: ONNFCICFTHMQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-2-methylpyrimidine
• IUPAC Traditional name: 4-(4-bromophenyl)-2-methylpyrimidine
• Synonyms: 4-(4-Bromophenyl)-2-methylpyrimidine; 4-(4-溴苯基)-2-甲基嘧啶

Database IDs

• CAS Number: 499785-50-1
• MDL Number: MFCD02089754
• PubChem SID: 180683055
• PubChem CID: 2819637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3687217
• LogD (pH = 7.4): 3.370513
• Log P: 3.3705359
• Molar Refractivity: 59.7337 cm^3
• Polarizability: 23.92286 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A