[4-bromo-2-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 52301
• Molecular Formular: C8H6BrF3N2S
• Molecular Mass: 299.1108496
• Monoisotopic Mass: 297.93871586
• SMILES: N(C(=S)N)c1c(cc(cc1)Br)C(F)(F)F
• Canonical SMILES: NC(=S)Nc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C8H6BrF3N2S/c9-4-1-2-6(14-7(13)15)5(3-4)8(10,11)12/h1-3H,(H3,13,14,15)
• InChIKey: HXTGSKARZANHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-bromo-2-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)phenylthiourea
• Synonyms: 1-(4-Bromo-2-trifluoromethylphenyl)-2-thiourea; 4-Bromo-2-(trifluoromethyl)phenylthiourea; [4-Bromo-2-(trifluoromethyl)phenyl]thiourea; N-[4-Bromo-2-(trifluoromethyl)phenyl]thiourea; [4-溴-2-(三氟甲基)苯基]硫脲; N-4-溴-2-三氟甲基-苯基硫脲

Database IDs

• CAS Number: 208186-71-4
• MDL Number: MFCD00041177
• PubChem SID: 162057064; 24884059
• PubChem CID: 2783234

CALCULATED PROPERTIES

• Acid pKa: 9.128926
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.4137843
• LogD (pH = 7.4): 3.406253
• Log P: 3.4138813
• Molar Refractivity: 61.1851 cm^3
• Polarizability: 22.035788 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-181 °C; 178-180°C; 178-180°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-36/37/38; 25
• Safety Statements: 26-36/37; 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P280F-P301+P310-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98+%
• Linear Formula: BrC6H3(CF3)NHCSHN2

DETAILS

Sigma Aldrich - 654736

Packaging
1, 5 g in glass bottle