2,5-dichloro-1-nitro-3-(trifluoromethyl)benzene

• ChemBase ID: 51391
• Molecular Formular: C7H2Cl2F3NO2
• Molecular Mass: 259.9974896
• Monoisotopic Mass: 258.94146833
• SMILES: c1(c(c(cc(c1)Cl)C(F)(F)F)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H2Cl2F3NO2/c8-3-1-4(7(10,11)12)6(9)5(2-3)13(14)15/h1-2H
• InChIKey: HOXARLOFJWVUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-1-nitro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2,5-dichloro-1-nitro-3-(trifluoromethyl)benzene
• Synonyms: 2,5-Dichloro-1-nitro-3-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD00047673
• PubChem SID: 162056154
• PubChem CID: 13671854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.999168
• LogD (pH = 7.4): 3.999168
• Log P: 3.999168
• Molar Refractivity: 48.966 cm^3
• Polarizability: 17.71605 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%