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

• ChemBase ID: 87051
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: [N+](=O)(c1ccc(cc1)C(C)C)[O-]
• Canonical SMILES: CC(c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
• InChIKey: JXMYUMNAEKRMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(propan-2-yl)benzene
• IUPAC Traditional name: 4-isopropylnitrobenzene
• Synonyms: 1-isopropyl-4-nitrobenzene; p-NITROCUMENE; 1-nitro-4-(propan-2-yl)benzene

Database IDs

• CAS Number: 1817-47-6
• MDL Number: MFCD00039746
• PubChem SID: 162074167
• PubChem CID: 15749

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1582391
• LogD (pH = 7.4): 3.1582391
• Log P: 3.1582391
• Molar Refractivity: 46.5693 cm^3
• Polarizability: 17.63109 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128°C
• Density: 1.088 g/ml
• Hydrophobicity(logP): 3.312

Product Information

• Purity: 90%; 95%; 95+%; 98%

DETAILS

MP Biomedicals - 05222706

MP Biomedicals Rare Chemical collection