4-(3-bromophenyl)-2-chloropyrimidine

• ChemBase ID: 53221
• Molecular Formular: C10H6BrClN2
• Molecular Mass: 269.52504
• Monoisotopic Mass: 267.94028788
• SMILES: c1cc(nc(n1)Cl)c1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)c1ccnc(n1)Cl
• InChI: InChI=1S/C10H6BrClN2/c11-8-3-1-2-7(6-8)9-4-5-13-10(12)14-9/h1-6H
• InChIKey: LPJSTRAUAIMYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-2-chloropyrimidine
• IUPAC Traditional name: 4-(3-bromophenyl)-2-chloropyrimidine
• Synonyms: 4-(3-Bromophenyl)-2-chloropyrimidine

Database IDs

• CAS Number: 499195-47-0
• MDL Number: MFCD11520124
• PubChem SID: 162057984
• PubChem CID: 11780576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7601137
• LogD (pH = 7.4): 3.7601142
• Log P: 3.7601142
• Molar Refractivity: 60.6079 cm^3
• Polarizability: 24.217646 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%