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

• ChemBase ID: 11765
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1c(cc(c(c1)C(F)(F)F)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(ccc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClF3NO2/c8-6-3-4(12(13)14)1-2-5(6)7(9,10)11/h1-3H
• InChIKey: MOTWHSMEZCFDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitro-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-4-nitro-1-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-4-nitrobenzotrifluoride; 2-Chloro-4-nitro-1-(trifluoroMethyl)benzene

Database IDs

• CAS Number: 151504-80-2
• MDL Number: MFCD00171532
• PubChem SID: 160975072
• PubChem CID: 2778985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3951232
• LogD (pH = 7.4): 3.3951232
• Log P: 3.3951232
• Molar Refractivity: 43.157 cm^3
• Polarizability: 15.671068 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%; 98%