2,2-difluoro-5-isothiocyanato-2H-1,3-benzodioxole

• ChemBase ID: 263143
• Molecular Formular: C8H3F2NO2S
• Molecular Mass: 215.1767264
• Monoisotopic Mass: 214.98525578
• SMILES: C1(Oc2c(O1)ccc(c2)N=C=S)(F)F
• Canonical SMILES: S=C=Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C8H3F2NO2S/c9-8(10)12-6-2-1-5(11-4-14)3-7(6)13-8/h1-3H
• InChIKey: PKCOTODGEAJGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-5-isothiocyanato-2H-1,3-benzodioxole
• IUPAC Traditional name: 2,2-difluoro-5-isothiocyanato-1,3-benzodioxole
• Synonyms: 2,2-difluoro-5-isothiocyanato-2H-1,3-benzodioxole

Database IDs

• MDL Number: MFCD11125902
• PubChem SID: 164319053
• PubChem CID: 11564756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.011048
• LogD (pH = 7.4): 4.011049
• Log P: 4.011049
• Molar Refractivity: 46.9577 cm^3
• Polarizability: 18.076458 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.014

Product Information

• Purity: 95%