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

• ChemBase ID: 97154
• Molecular Formular: C8H3BrF3NS
• Molecular Mass: 282.0803296
• Monoisotopic Mass: 280.91216676
• SMILES: N(=C=S)c1c(cc(cc1)Br)C(F)(F)F
• Canonical SMILES: S=C=Nc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
• InChIKey: GWLIKBAQYRDIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 206559-46-8
• MDL Number: MFCD00041086
• PubChem SID: 162083767
• PubChem CID: 624649

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6416717
• LogD (pH = 7.4): 4.641672
• Log P: 4.641672
• Molar Refractivity: 56.7174 cm^3
• Polarizability: 20.200035 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130°C/7mm
• Refractive Index: 1.613

Safety Information

• Storage Warning: Harmful/Irritant/Lachrymatory/Keep Cold