1-fluoro-4-iodo-2-nitrobenzene

• ChemBase ID: 294840
• Molecular Formular: C6H3FINO2
• Molecular Mass: 266.9963932
• Monoisotopic Mass: 266.91925456
• SMILES: Fc1c(cc(I)cc1)[N+](=O)[O-]
• Canonical SMILES: Ic1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C6H3FINO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H
• InChIKey: KUJTZQXHTBKAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-iodo-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-4-iodo-2-nitrobenzene
• Synonyms: 2-Fluoro-5-iodonitrobenzene; Benzene, 1-fluoro-4-iodo-2-nitro-; 1-fluoro-4-iodo-2-nitrobenzene

Database IDs

• CAS Number: 364-75-0
• MDL Number: MFCDN/A98N/AN/A783
• PubChem SID: 180680371
• PubChem CID: 14590582

CALCULATED PROPERTIES

• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9848764
• LogD (pH = 7.4): 2.9848764
• Log P: 2.9848764
• Molar Refractivity: 45.9574 cm^3
• Polarizability: 17.49552 Å^3

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%