1-chloro-2-nitro-3-(trifluoromethyl)benzene

• ChemBase ID: 51077
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: C(c1c(c(ccc1)Cl)[N+](=O)[O-])(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c(Cl)cccc1C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-3-1-2-4(7(9,10)11)6(5)12(13)14/h1-3H
• InChIKey: ZECBOHAXBNGMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-nitro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-nitro-3-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-2-nitrobenzotrifluoride; 1-Chloro-2-nitro-3-(trifluoroMethyl)benzene

Database IDs

• CAS Number: 386-70-9
• MDL Number: MFCD00272563
• PubChem SID: 162055840
• PubChem CID: 19020094

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: 15.686713 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: 97%