1,2-dichloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene

• ChemBase ID: 13773
• Molecular Formular: C8H4Cl2F3NO2
• Molecular Mass: 274.0240696
• Monoisotopic Mass: 272.95711839
• SMILES: c1(c(c(c(cc1C(F)(F)F)Cl)Cl)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(C)c(cc(c1Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C8H4Cl2F3NO2/c1-3-4(8(11,12)13)2-5(9)6(10)7(3)14(15)16/h2H,1H3
• InChIKey: IBRWCYHTODRXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2-dichloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene
• Synonyms: 1-Methyl-2-trifluoromethyl-4,5-dichloro-6-nitrobenzene; 1,2-Dichloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene; 3,4-Dichloro-2-nitro-6-(trifluoromethyl)toluene

Database IDs

• CAS Number: 115571-66-9
• MDL Number: MFCD04972788
• PubChem SID: 160977080
• PubChem CID: 3852427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5125895
• LogD (pH = 7.4): 4.5125895
• Log P: 4.5125895
• Molar Refractivity: 53.003 cm^3
• Polarizability: 19.42509 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - D435460

A multisubstituted benzene derivative used in the preparation of biologically active compounds such as protein kinase inhibitors.