2,4-difluoro-1-isothiocyanatobenzene

• ChemBase ID: 101921
• Molecular Formular: C7H3F2NS
• Molecular Mass: 171.1672264
• Monoisotopic Mass: 170.99542654
• SMILES: C(=Nc1c(cc(cc1)F)F)=S
• Canonical SMILES: S=C=Nc1ccc(cc1F)F
• InChI: InChI=1S/C7H3F2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: ABGGPKIFVAIRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-1-isothiocyanatobenzene
• IUPAC Traditional name: 2,4-difluoro-1-isothiocyanatobenzene
• Synonyms: 2,4-difluorophenyl isothiocyanate; 2,4-Difluoro-1-isothiocyanato-benzene

Database IDs

• CAS Number: 141106-52-7
• MDL Number: MFCD00041044
• PubChem SID: 162089199
• PubChem CID: 518879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2804747
• LogD (pH = 7.4): 3.280475
• Log P: 3.280475
• Molar Refractivity: 43.5537 cm^3
• Polarizability: 15.404113 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%