5-bromo-2-(4-nitrophenoxy)pyrimidine

• ChemBase ID: 66627
• Molecular Formular: C10H6BrN3O3
• Molecular Mass: 296.07694
• Monoisotopic Mass: 294.95925307
• SMILES: c1(ncc(cn1)Br)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Brc1cnc(nc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H6BrN3O3/c11-7-5-12-10(13-6-7)17-9-3-1-8(2-4-9)14(15)16/h1-6H
• InChIKey: JNHTWWLXXMPNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-nitrophenoxy)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(4-nitrophenoxy)pyrimidine
• Synonyms: 5-Bromo-2-(4-nitrophenoxy)pyrimidine

Database IDs

• CAS Number: 1185158-29-5
• MDL Number: MFCD09743705
• PubChem SID: 162032364
• PubChem CID: 46738267

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9375453
• LogD (pH = 7.4): 2.9375455
• Log P: 2.9375455
• Molar Refractivity: 62.8524 cm^3
• Polarizability: 23.763939 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%