1-chloro-5-methyl-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 95044
• Molecular Formular: C8H5ClF3NO2
• Molecular Mass: 239.5790096
• Monoisotopic Mass: 238.99609075
• SMILES: FC(c1c(cc(c(c1)[N+](=O)[O-])Cl)C)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1Cl)C)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2/c1-4-2-6(9)7(13(14)15)3-5(4)8(10,11)12/h2-3H,1H3
• InChIKey: KUHLWZXQJQGDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-methyl-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-5-methyl-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 1-chloro-5-methyl-2-nitro-4-(trifluoromethyl)benzene; 4-Chloro-2-methyl-5-nitrobenzotrifluoride 98%

Database IDs

• CAS Number: 18018-35-4
• MDL Number: MFCD07779304
• PubChem SID: 162081695
• PubChem CID: 26596686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9085445
• LogD (pH = 7.4): 3.9085445
• Log P: 3.9085445
• Molar Refractivity: 49.2024 cm^3
• Polarizability: 17.38344 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true