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

• ChemBase ID: 100821
• Molecular Formular: C7H3F3INO2
• Molecular Mass: 317.0038996
• Monoisotopic Mass: 316.916061
• SMILES: FC(c1c(ccc(c1)I)[N+](=O)[O-])(F)F
• Canonical SMILES: Ic1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3F3INO2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H
• InChIKey: RVEQXLQKLMGPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-iodo-1-nitro-2-(trifluoromethyl)benzene
• Synonyms: 4-Iodo-2-(trifluoromethyl)nitrobenzene; 5-Iodo-2-nitro-alpha,alpha,alpha-trifluorotoluene; 5-Iodo-2-nitrobenzotrifluoride

Database IDs

• CAS Number: 393-10-2
• MDL Number: MFCD08282788
• PubChem SID: 162087818
• PubChem CID: 11130908

CALCULATED PROPERTIES

• Polarizability: 19.258724 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.720023
• LogD (pH = 7.4): 3.720023
• Log P: 3.720023
• Molar Refractivity: 52.7189 cm^3

PROPERTIES

Physical Property

• Melting Point: 61-64°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold