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

• ChemBase ID: 288637
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: O=[N+](c1ccc(C(C)C)c(Br)c1)[O-]
• Canonical SMILES: CC(c1ccc(cc1Br)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10BrNO2/c1-6(2)8-4-3-7(11(12)13)5-9(8)10/h3-6H,1-2H3
• InChIKey: QMWKRZOLOPHTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101980-41-0
• MDL Number: MFCD12024309
• PubChem SID: 180674168
• PubChem CID: 21531621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9269917
• LogD (pH = 7.4): 3.9269917
• Log P: 3.9269917
• Molar Refractivity: 54.1921 cm^3
• Polarizability: 20.515696 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%