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

• ChemBase ID: 51390
• Molecular Formular: C7HCl2F4NO2
• Molecular Mass: 277.9879528
• Monoisotopic Mass: 276.93204652
• SMILES: C(c1c(c(c(c(c1)F)Cl)[N+](=O)[O-])Cl)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c(Cl)c(cc(c1Cl)F)C(F)(F)F
• InChI: InChI=1S/C7HCl2F4NO2/c8-4-2(7(11,12)13)1-3(10)5(9)6(4)14(15)16/h1H
• InChIKey: REKUKXLXYLUJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-fluoro-3-nitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 2,4-dichloro-1-fluoro-3-nitro-5-(trifluoromethyl)benzene
• Synonyms: 2,4-Dichloro-5-fluoro-3-nitrobenzotrifluoride

Database IDs

• MDL Number: MFCD14525530
• PubChem SID: 162056153
• PubChem CID: 45790971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1418695
• LogD (pH = 7.4): 4.1418695
• Log P: 4.1418695
• Molar Refractivity: 49.1824 cm^3
• Polarizability: 17.74043 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%