2-nitro-5-(trifluoromethyl)aniline

• ChemBase ID: 97103
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: FC(c1cc(c(cc1)[N+](=O)[O-])N)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-6(12(13)14)5(11)3-4/h1-3H,11H2
• InChIKey: AUTLVHYEAAAKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-nitro-5-(trifluoromethyl)aniline
• Synonyms: 3-Amino-4-nitrobenzotrifluoride; 2-Nitro-5-(trifluoromethyl)aniline; 5-AMINO-2-NITROBENZOTRIFLUORIDE; 2-Nitro-5-(trifluoroMethyl)aniline; 2-Nitro-5-(trifluoromethyl)aniline; 2-Amino-4-(trifluoromethyl)nitrobenzene; 3-Amino-4-nitrobenzotrifluoride; 3-氨基-4-硝基三氟甲苯

Database IDs

• CAS Number: 402-14-2
• EC Number: 000-000-0
• MDL Number: MFCD00042447
• Beilstein Number: 2732344
• PubChem SID: 162083725
• PubChem CID: 223100

CALCULATED PROPERTIES

• Acid pKa: 14.4452715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6121526
• LogD (pH = 7.4): 2.6121526
• Log P: 2.6121526
• Molar Refractivity: 43.0526 cm^3
• Polarizability: 14.82309 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102°C; 98-102°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05212088

MP Biomedicals Rare Chemical collection