5-nitro-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 54287
• Molecular Formular: C8H4F3N3O2
• Molecular Mass: 231.1314696
• Monoisotopic Mass: 231.02556104
• SMILES: c1(ccc2c(c1)nc([nH]2)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C8H4F3N3O2/c9-8(10,11)7-12-5-2-1-4(14(15)16)3-6(5)13-7/h1-3H,(H,12,13)
• InChIKey: FEJRBJIEEALTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-CF3-5-NO2 benzimadazole
• Synonyms: 5-Nitro-2-trifluoromethyl-1H-benzoimidazole; 5-nitro-2-trifluoromethylbenzimidazole; 5-nitro-2-(trifluoromethyl)-1H-benzimidazole

Database IDs

• CAS Number: 327-19-5
• MDL Number: MFCD00458655
• PubChem SID: 162059050
• PubChem CID: 67595

CALCULATED PROPERTIES

• Acid pKa: 8.076311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4538574
• LogD (pH = 7.4): 2.3829114
• Log P: 2.4548817
• Molar Refractivity: 46.7399 cm^3
• Polarizability: 17.847761 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.43

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%