2-fluoro-4-isothiocyanato-1-methoxybenzene

• ChemBase ID: 268413
• Molecular Formular: C8H6FNOS
• Molecular Mass: 183.2027432
• Monoisotopic Mass: 183.01541304
• SMILES: C(=Nc1cc(c(cc1)OC)F)=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)F)OC
• InChI: InChI=1S/C8H6FNOS/c1-11-8-3-2-6(10-5-12)4-7(8)9/h2-4H,1H3
• InChIKey: VQKFGMVWRAHVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-isothiocyanato-1-methoxybenzene
• IUPAC Traditional name: 2-fluoro-4-isothiocyanato-1-methoxybenzene
• Synonyms: 2-fluoro-4-isothiocyanato-1-methoxybenzene

Database IDs

• MDL Number: MFCD12168843
• PubChem SID: 164324323
• PubChem CID: 13238010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9801004
• LogD (pH = 7.4): 2.9801016
• Log P: 2.9801018
• Molar Refractivity: 49.8005 cm^3
• Polarizability: 18.206764 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.438

Product Information

• Purity: 95%