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

• ChemBase ID: 6997
• Molecular Formular: C8H3BrF3NS
• Molecular Mass: 282.0803296
• Monoisotopic Mass: 280.91216676
• SMILES: c1(c(ccc(c1)Br)N=C=S)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-trifluoromethylphenyl isothiocyanate; 4-Bromo-2-(trifluoromethyl)phenyl isothiocyanate; 4-溴-2-三氟甲基-苯基硫代异氰酸酯

Database IDs

• CAS Number: 186589-12-8; 206559-46-8
• EC Number: 000-000-0
• MDL Number: MFCD00041086
• Beilstein Number: 6923715
• PubChem SID: 160970304
• 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; 130°C/7mm
• Density: 1.67
• Refractive Index: 1.6130

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR, TOXIC, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%