4-(3-bromophenyl)-2-methylpyrimidine

• ChemBase ID: 92900
• Molecular Formular: C11H9BrN2
• Molecular Mass: 249.10656
• Monoisotopic Mass: 247.9949103
• SMILES: n1ccc(nc1C)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C11H9BrN2/c1-8-13-6-5-11(14-8)9-3-2-4-10(12)7-9/h2-7H,1H3
• InChIKey: XNQMPOHPMGKBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-2-methylpyrimidine
• IUPAC Traditional name: 4-(3-bromophenyl)-2-methylpyrimidine
• Synonyms: 4-(3-Bromophenyl)-2-methylpyrimidine; 4-(3-Bromophenyl)-2-methyl pyrimidine 95%

Database IDs

• CAS Number: 844891-12-9
• MDL Number: MFCD06659074
• PubChem SID: 162079598
• PubChem CID: 2795541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3688834
• LogD (pH = 7.4): 3.370515
• Log P: 3.3705359
• Molar Refractivity: 59.7337 cm^3
• Polarizability: 23.9237 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%