(2,3,4-trifluorophenyl)thiourea

• ChemBase ID: 99792
• Molecular Formular: C7H5F3N2S
• Molecular Mass: 206.1882096
• Monoisotopic Mass: 206.01255383
• SMILES: Fc1c(ccc(c1F)F)NC(=S)N
• Canonical SMILES: NC(=S)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C7H5F3N2S/c8-3-1-2-4(12-7(11)13)6(10)5(3)9/h1-2H,(H3,11,12,13)
• InChIKey: OVJUYOKLFOWYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4-trifluorophenyl)thiourea
• IUPAC Traditional name: 2,3,4-trifluorophenylthiourea
• Synonyms: 1-(Carbamothioylamino)-2,3,4-trifluorobenzene; 2,3,4-Trifluorophenylthiourea 97%

Database IDs

• CAS Number: 175205-26-2
• MDL Number: MFCD00053006
• PubChem SID: 162086040
• PubChem CID: 2777971

CALCULATED PROPERTIES

• Acid pKa: 9.043949
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.1952677
• LogD (pH = 7.4): 2.186128
• Log P: 2.195386
• Molar Refractivity: 48.2378 cm^3
• Polarizability: 17.06771 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-165°C
• Boiling Point: 162-165°C

Safety Information

• Storage Warning: Toxic/Harmful