1,2-difluoro-4-isothiocyanatobenzene

• ChemBase ID: 100792
• Molecular Formular: C7H3F2NS
• Molecular Mass: 171.1672264
• Monoisotopic Mass: 170.99542654
• SMILES: Fc1c(cc(cc1)N=C=S)F
• Canonical SMILES: S=C=Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H3F2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
• InChIKey: SVZKYXSJICYUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-4-isothiocyanatobenzene
• IUPAC Traditional name: 1,2-difluoro-4-isothiocyanatobenzene
• Synonyms: 3,4-Difluorophenyl isothiocyanate 99%; 3,4-Difluorophenyl isothiocyanate

Database IDs

• CAS Number: 113028-75-4
• MDL Number: MFCD00175109
• PubChem SID: 162087453
• PubChem CID: 2758331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.280474
• LogD (pH = 7.4): 3.280475
• Log P: 3.280475
• Molar Refractivity: 43.5537 cm^3
• Polarizability: 15.4009695 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic