1-butoxy-4-nitrobenzene

• ChemBase ID: 91149
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: O(c1ccc(cc1)[N+](=O)[O-])CCCC
• Canonical SMILES: CCCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H13NO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3
• InChIKey: XCCDVVZINDJESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butoxy-4-nitrobenzene
• IUPAC Traditional name: P-nitrophenyl butyl ether
• Synonyms: 1-Butoxy-4-nitrobenzene

Database IDs

• MDL Number: MFCD00024688
• PubChem SID: 162077853
• PubChem CID: 81658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0794578
• LogD (pH = 7.4): 3.0794578
• Log P: 3.0794578
• Molar Refractivity: 53.7195 cm^3
• Polarizability: 20.241251 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant