3,4-difluorobenzoyl isothiocyanate

• ChemBase ID: 286197
• Molecular Formular: C8H3F2NOS
• Molecular Mass: 199.1773264
• Monoisotopic Mass: 198.99034116
• SMILES: C(=O)(N=C=S)c1cc(c(cc1)F)F
• Canonical SMILES: S=C=NC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C8H3F2NOS/c9-6-2-1-5(3-7(6)10)8(12)11-4-13/h1-3H
• InChIKey: SFFJDKZVHFOJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzoyl isothiocyanate
• IUPAC Traditional name: 3,4-difluorobenzoyl isothiocyanate
• Synonyms: 3,4-difluorobenzoyl isothiocyanate

Database IDs

• MDL Number: MFCD09047016
• PubChem SID: 180671728
• PubChem CID: 16774621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5220573
• LogD (pH = 7.4): 2.5220573
• Log P: 2.5220573
• Molar Refractivity: 46.9016 cm^3
• Polarizability: 17.370853 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%