N-ethyl-4-nitroaniline

• ChemBase ID: 32209
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: [N+](=O)(c1ccc(NCC)cc1)[O-]
• Canonical SMILES: CCNc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O2/c1-2-9-7-3-5-8(6-4-7)10(11)12/h3-6,9H,2H2,1H3
• InChIKey: XBNNLAWQCMDISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-nitroaniline
• IUPAC Traditional name: N-ethyl-4-nitrobenzenamine
• Synonyms: N-Ethyl-N-(4-nitrophenyl)amine; N-Ethyl-4-nitroaniline; N-ethyl-4-nitroaniline; N-乙基-对-硝基苯胺

Database IDs

• CAS Number: 3665-80-3
• EC Number: 222-927-1
• MDL Number: MFCD00010647
• PubChem SID: 24859377; 160995516
• PubChem CID: 19318

CALCULATED PROPERTIES

• Acid pKa: 18.553204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7428085
• LogD (pH = 7.4): 1.742816
• Log P: 1.7428161
• Molar Refractivity: 48.3251 cm^3
• Polarizability: 17.02234 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C; 96-98 °C(lit.)
• Hydrophobicity(logP): 2.561

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Linear Formula: O2NC6H4NHC2H5

DETAILS

Sigma Aldrich - 328499

Packaging
1 g in glass bottle