4-bromo-1-isothiocyanato-2-(trifluoromethoxy)benzene

• ChemBase ID: 97136
• Molecular Formular: C8H3BrF3NOS
• Molecular Mass: 298.0797296
• Monoisotopic Mass: 296.90708138
• SMILES: O(c1c(ccc(c1)Br)N=C=S)C(F)(F)F
• Canonical SMILES: S=C=Nc1ccc(cc1OC(F)(F)F)Br
• InChI: InChI=1S/C8H3BrF3NOS/c9-5-1-2-6(13-4-15)7(3-5)14-8(10,11)12/h1-3H
• InChIKey: VXHDHMUZXWITDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-isothiocyanato-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 4-bromo-1-isothiocyanato-2-(trifluoromethoxy)benzene
• Synonyms: 4-Bromo-2-(trifluoromethoxy)phenyl isothiocyanate 97%

Database IDs

• CAS Number: 238742-91-1
• MDL Number: MFCD00832693
• PubChem SID: 162083749
• PubChem CID: 2736423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.194935
• LogD (pH = 7.4): 5.1949353
• Log P: 5.1949353
• Molar Refractivity: 53.814 cm^3
• Polarizability: 21.006285 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Toxic