1-nitro-3-(trichloromethyl)benzene

• ChemBase ID: 81393
• Molecular Formular: C7H4Cl3NO2
• Molecular Mass: 240.47116
• Monoisotopic Mass: 238.93076141
• SMILES: [N+](=O)(c1cc(ccc1)C(Cl)(Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H4Cl3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
• InChIKey: UGOQNHNJYMIBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-(trichloromethyl)benzene
• IUPAC Traditional name: 1-nitro-3-(trichloromethyl)benzene
• Synonyms: 1-nitro-3-(trichloromethyl)benzene

Database IDs

• MDL Number: MFCD00051691
• PubChem SID: 162068512
• PubChem CID: 2777269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4111383
• LogD (pH = 7.4): 3.4111383
• Log P: 3.4111383
• Molar Refractivity: 53.8608 cm^3
• Polarizability: 19.78159 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true