1,3-difluoro-5-isothiocyanatobenzene

• ChemBase ID: 179983
• Molecular Formular: C7H3F2NS
• Molecular Mass: 171.1672264
• Monoisotopic Mass: 170.99542654
• SMILES: c1(cc(cc(c1)F)F)N=C=S
• Canonical SMILES: S=C=Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H3F2NS/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
• InChIKey: DXELGKWEMRVTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-5-isothiocyanatobenzene
• IUPAC Traditional name: 1,3-difluoro-5-isothiocyanatobenzene
• Synonyms: 3,5-Difluorophenyl isothiocyanate

Database IDs

• CAS Number: 302912-39-6
• PubChem SID: 164235893
• PubChem CID: 2758332

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2804744
• LogD (pH = 7.4): 3.280475
• Log P: 3.280475
• Molar Refractivity: 43.5537 cm^3
• Polarizability: 15.40361 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true