1-nitro-3-(propan-2-yl)benzene

• ChemBase ID: 74136
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: [N+](=O)(c1cccc(c1)C(C)C)[O-]
• Canonical SMILES: CC(c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H11NO2/c1-7(2)8-4-3-5-9(6-8)10(11)12/h3-7H,1-2H3
• InChIKey: NRKSONABASVOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isopropyl-3-nitrobenzene
• Synonyms: 1-Isopropyl-3-nitrobenzene

Database IDs

• MDL Number: MFCD00092917
• PubChem SID: 162039055
• PubChem CID: 591251

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: 47.5735 cm^3
• Polarizability: 17.631208 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C/15mm

Safety Information

• Storage Warning: Irritant