1-nitro-2,3-bis(trifluoromethyl)benzene

• ChemBase ID: 94743
• Molecular Formular: C8H3F6NO2
• Molecular Mass: 259.1053392
• Monoisotopic Mass: 259.00679766
• SMILES: [N+](=O)(c1c(c(ccc1)C(F)(F)F)C(F)(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6NO2/c9-7(10,11)4-2-1-3-5(15(16)17)6(4)8(12,13)14/h1-3H
• InChIKey: KQLZVFGJPNEGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2,3-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-nitro-2,3-bis(trifluoromethyl)benzene
• Synonyms: 2,3-Bis(trifluoromethyl)nitrobenzene 98%

Database IDs

• CAS Number: 1978-06-9
• MDL Number: MFCD04972858
• PubChem SID: 162081397
• PubChem CID: 15103054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.668927
• LogD (pH = 7.4): 3.668927
• Log P: 3.668927
• Molar Refractivity: 45.3301 cm^3
• Polarizability: 15.423939 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant