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

• ChemBase ID: 287038
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O=[N+](c1ccccc1C(C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C(C)C
• InChI: InChI=1S/C9H11NO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7H,1-2H3
• InChIKey: BSMKYQUHXQAVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6526-72-3
• MDL Number: MFCD00039739
• PubChem SID: 180672569
• PubChem CID: 81013

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: 17.632994 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%