1,4-difluoro-2-isothiocyanatobenzene

• ChemBase ID: 179982
• Molecular Formular: C7H3F2NS
• Molecular Mass: 171.1672264
• Monoisotopic Mass: 170.99542654
• SMILES: c1(c(ccc(c1)F)F)N=C=S
• Canonical SMILES: Fc1ccc(cc1N=C=S)F
• InChI: InChI=1S/C7H3F2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
• InChIKey: QVIDXDRFMDPVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2-isothiocyanatobenzene
• IUPAC Traditional name: 1,4-difluoro-2-isothiocyanatobenzene
• Synonyms: 2,5-Difluorophenyl isothiocyanate

Database IDs

• CAS Number: 206559-57-1
• PubChem SID: 164235892
• PubChem CID: 598621

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.280475
• LogD (pH = 7.4): 3.280475
• Log P: 3.280475
• Molar Refractivity: 43.5537 cm^3
• Polarizability: 15.405092 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1