1,5-dinitro-2,4-bis(propan-2-yl)benzene

• ChemBase ID: 257083
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: [N+](=O)(c1cc([N+](=O)[O-])c(cc1C(C)C)C(C)C)[O-]
• Canonical SMILES: CC(c1cc(C(C)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C12H16N2O4/c1-7(2)9-5-10(8(3)4)12(14(17)18)6-11(9)13(15)16/h5-8H,1-4H3
• InChIKey: SYRVNCAMWDHLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dinitro-2,4-bis(propan-2-yl)benzene
• IUPAC Traditional name: 1,5-diisopropyl-2,4-dinitrobenzene
• Synonyms: 1,5-diisopropyl-2,4-dinitrobenzene

Database IDs

• CAS Number: 77256-78-1
• MDL Number: MFCD07779257
• PubChem SID: 164312993
• PubChem CID: 12702127

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3432326
• LogD (pH = 7.4): 4.3432326
• Log P: 4.3432326
• Molar Refractivity: 69.089 cm^3
• Polarizability: 25.001652 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 4.322

Product Information

• Purity: 95%