2-nitro-6-(trifluoromethyl)aniline

• ChemBase ID: 98298
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: FC(c1c(c(ccc1)[N+](=O)[O-])N)(F)F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3-5(6(4)11)12(13)14/h1-3H,11H2
• InChIKey: MFLJFFUIURSSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-nitro-6-(trifluoromethyl)aniline
• Synonyms: 2-Nitro-6-(trifluoromethyl)aniline; 2-Amino-3-nitrobenzotrifluoride 99%; α,α,α-Trifluoro-6-nitro-ortho-toluidine; 2-Amino-3-nitrobenzotrifluoride; 2-Nitro-6-(trifluoromethyl)aniline; 2-Nitro-6-(trifluoromethyl)aniline; α, α, α-三氟-6-硝基邻甲苯胺; 2-氨基-3-硝基三氟甲苯; 2-硝基-6-三氟甲基苯胺

Database IDs

• CAS Number: 24821-17-8
• MDL Number: MFCD08532494
• PubChem SID: 162084744
• PubChem CID: 10703457

CALCULATED PROPERTIES

• Acid pKa: 13.537961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6121526
• LogD (pH = 7.4): 2.6121523
• Log P: 2.6121526
• Molar Refractivity: 43.0526 cm^3
• Polarizability: 14.823987 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C; 48-52°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H5F3N2O2

DETAILS

Sigma Aldrich - 682438

Packaging
1 g in glass bottle