2-bromo-4-nitro-1-(propan-2-yloxy)benzene

• ChemBase ID: 291340
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: O=[N+](c1ccc(OC(C)C)c(Br)c1)[O-]
• Canonical SMILES: CC(Oc1ccc(cc1Br)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10BrNO3/c1-6(2)14-9-4-3-7(11(12)13)5-8(9)10/h3-6H,1-2H3
• InChIKey: SDYLUPCVAIKGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-nitro-1-(propan-2-yloxy)benzene
• IUPAC Traditional name: 2-bromo-1-isopropoxy-4-nitrobenzene
• Synonyms: 2-Bromo-1-isopropoxy-4-nitrobenzene

Database IDs

• CAS Number: 191602-42-3
• MDL Number: MFCD12547884
• PubChem SID: 180676871
• PubChem CID: 18782571

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2976944
• LogD (pH = 7.4): 3.2976944
• Log P: 3.2976944
• Molar Refractivity: 55.6319 cm^3
• Polarizability: 21.350554 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%