2-ethynyl-1-fluoro-4-nitrobenzene

• ChemBase ID: 289092
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: O=[N+](c1ccc(F)c(C#C)c1)[O-]
• Canonical SMILES: C#Cc1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H4FNO2/c1-2-6-5-7(10(11)12)3-4-8(6)9/h1,3-5H
• InChIKey: MUUOIQZAFWYPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-1-fluoro-4-nitrobenzene
• IUPAC Traditional name: 2-ethynyl-1-fluoro-4-nitrobenzene
• Synonyms: 2-Ethynyl-1-fluoro-4-nitrobenzene

Database IDs

• CAS Number: 343866-99-9
• MDL Number: MFCD08703483
• PubChem SID: 180674623
• PubChem CID: 12687361

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): 2.2067673
• LogD (pH = 7.4): 2.2067673
• Log P: 2.2067673
• Molar Refractivity: 37.7672 cm^3
• Polarizability: 14.532387 Å^3

PROPERTIES

Product Information

• Purity: 95+%