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

• ChemBase ID: 294113
• Molecular Formular: C7H2Cl2F3NO2
• Molecular Mass: 259.9974896
• Monoisotopic Mass: 258.94146833
• SMILES: FC(c1c(Cl)c(Cl)cc([N+](=O)[O-])c1)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H2Cl2F3NO2/c8-5-2-3(13(14)15)1-4(6(5)9)7(10,11)12/h1-2H
• InChIKey: DPOBIBPWXIPEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400-65-7
• MDL Number: MFCD04972818
• PubChem SID: 180679644
• PubChem CID: 23339946

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: 47.9618 cm^3
• Polarizability: 17.718851 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%