2-(2,4-dinitrophenyl)cyclohexan-1-one

• ChemBase ID: 41105
• Molecular Formular: C12H12N2O5
• Molecular Mass: 264.23408
• Monoisotopic Mass: 264.07462149
• SMILES: c1(c(C2C(=O)CCCC2)ccc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C1CCCCC1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H12N2O5/c15-12-4-2-1-3-10(12)9-6-5-8(13(16)17)7-11(9)14(18)19/h5-7,10H,1-4H2
• InChIKey: ROTZVJSALNNSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dinitrophenyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(2,4-dinitrophenyl)cyclohexan-1-one
• Synonyms: 2-(2,4-Dinitrophenyl)cyclohexanone

Database IDs

• CAS Number: 21442-55-7
• MDL Number: MFCD02186041
• PubChem SID: 162045868
• PubChem CID: 2763811

CALCULATED PROPERTIES

• Acid pKa: 12.5010605
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0449529
• LogD (pH = 7.4): 3.0449495
• Log P: 3.0449529
• Molar Refractivity: 67.5663 cm^3
• Polarizability: 24.573399 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%