N,N-diethyl-4-nitroaniline

• ChemBase ID: 53007
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(ccc(cc1)N(CC)CC)[N+](=O)[O-]
• Canonical SMILES: CCN(c1ccc(cc1)[N+](=O)[O-])CC
• InChI: InChI=1S/C10H14N2O2/c1-3-11(4-2)9-5-7-10(8-6-9)12(13)14/h5-8H,3-4H2,1-2H3
• InChIKey: CFPIZMWTMRWZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-nitroaniline
• IUPAC Traditional name: N,N-diethyl-4-nitroaniline
• Synonyms: N,N-Diethyl-4-nitroaniline; p-NITRO-N,N-DIETHYLANILINE

Database IDs

• CAS Number: 2216-15-1
• MDL Number: MFCD00043606
• PubChem SID: 162057770
• PubChem CID: 75185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7348456
• LogD (pH = 7.4): 2.7348893
• Log P: 2.7348897
• Molar Refractivity: 57.3085 cm^3
• Polarizability: 20.693178 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05224894

MP Biomedicals Rare Chemical collection