1-fluoro-4-isothiocyanatobenzene

• ChemBase ID: 121600
• Molecular Formular: C7H4FNS
• Molecular Mass: 153.1767632
• Monoisotopic Mass: 153.00484835
• SMILES: C(=Nc1ccc(F)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)F
• InChI: InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: NFIUJHJMCQQYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-fluoro-4-isothiocyanatobenzene
• Synonyms: 1-fluoro-4-isothiocyanatobenzene

Database IDs

• PubChem SID: 162215953
• PubChem CID: 15241

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1377711
• LogD (pH = 7.4): 3.137773
• Log P: 3.137773
• Molar Refractivity: 43.3373 cm^3
• Polarizability: 15.672372 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true