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

• ChemBase ID: 51402
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: C(c1c(cc(cc1)Cl)[N+](=O)[O-])(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-4-1-2-5(7(9,10)11)6(3-4)12(13)14/h1-3H
• InChIKey: DDNRGAUZMIFKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25889-38-7
• MDL Number: MFCD00047693
• PubChem SID: 162056165
• PubChem CID: 117653

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: 44.1612 cm^3
• Polarizability: 15.660015 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%