[2-bromo-5-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 93040
• Molecular Formular: C8H6BrF3N2S
• Molecular Mass: 299.1108496
• Monoisotopic Mass: 297.93871586
• SMILES: Brc1c(cc(cc1)C(F)(F)F)NC(=S)N
• Canonical SMILES: NC(=S)Nc1cc(ccc1Br)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3N2S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(13)15/h1-3H,(H3,13,14,15)
• InChIKey: GPEJRBGHBHVBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo-5-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)phenylthiourea
• Synonyms: 1-[2-Bromo-5-(trifluoromethyl)phenyl]-2-thiourea 97%

Database IDs

• MDL Number: MFCD00060427
• PubChem SID: 162079738
• PubChem CID: 2736432

CALCULATED PROPERTIES

• Acid pKa: 9.199575
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.4137986
• LogD (pH = 7.4): 3.4073887
• Log P: 3.4138813
• Molar Refractivity: 61.1851 cm^3
• Polarizability: 22.039446 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184°C

Safety Information

• Storage Warning: Irritant