1-(3-bromopropoxy)-4-nitrobenzene

• ChemBase ID: 81776
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: [N+](=O)(c1ccc(cc1)OCCCBr)[O-]
• Canonical SMILES: BrCCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H10BrNO3/c10-6-1-7-14-9-4-2-8(3-5-9)11(12)13/h2-5H,1,6-7H2
• InChIKey: LIBYGKUWXRBMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-4-nitrobenzene
• Synonyms: 3-Bromoprop-1-yl 4-nitrophenyl ether; 1-(3-Bromopropoxy)-4-nitrobenzene

Database IDs

• CAS Number: 13094-50-3
• MDL Number: MFCD00596643
• PubChem SID: 162068895
• PubChem CID: 261128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6655035
• LogD (pH = 7.4): 2.6655035
• Log P: 2.6655035
• Molar Refractivity: 57.0381 cm^3
• Polarizability: 21.25476 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 58°C
• Hydrophobicity(logP): 3.165

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%