1,3-dichloro-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 8969
• Molecular Formular: C7H2Cl2F3NO2
• Molecular Mass: 259.9974896
• Monoisotopic Mass: 258.94146833
• SMILES: c1c(c(c(c(c1)C(F)(F)F)Cl)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C7H2Cl2F3NO2/c8-4-2-1-3(7(10,11)12)5(9)6(4)13(14)15/h1-2H
• InChIKey: DIMKVPKLQUPPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-dichloro-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 2,4-Dichloro-3-nitrobenzotrifluoride; 2,4-Dichloro-3-nitrobenzotrifluoride 98%

Database IDs

• CAS Number: 203915-49-5
• MDL Number: MFCD00153114
• PubChem SID: 160972276
• PubChem CID: 2736841

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: 17.74472 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%