N-ethyl-2-nitroaniline

• ChemBase ID: 60437
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: [N+](=O)(c1c(NCC)cccc1)[O-]
• Canonical SMILES: CCNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O2/c1-2-9-7-5-3-4-6-8(7)10(11)12/h3-6,9H,2H2,1H3
• InChIKey: CQIKVOWCSGXCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-nitroaniline
• IUPAC Traditional name: N-ethyl-2-nitroaniline
• Synonyms: N-Ethyl-2-nitroaniline; N-Ethyl-2-nitroaniline; N-乙基-2-硝基苯胺

Database IDs

• CAS Number: 10112-15-9
• EC Number: 233-305-4
• MDL Number: MFCD00007091
• PubChem SID: 24859376; 162026178
• PubChem CID: 82354

CALCULATED PROPERTIES

• Acid pKa: 14.12859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3928156
• LogD (pH = 7.4): 2.392816
• Log P: 2.392816
• Molar Refractivity: 48.3251 cm^3
• Polarizability: 17.02518 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168 °C/20 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.19 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.645(lit.)
• Hydrophobicity(logP): 2.711

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: 26-37/39
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: O2NC6H4NHC2H5

DETAILS

Sigma Aldrich - 328480

Packaging
1 g in glass bottle