[4-chloro-3-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 52354
• Molecular Formular: C8H6ClF3N2S
• Molecular Mass: 254.6598496
• Monoisotopic Mass: 253.98923154
• SMILES: N(C(=S)N)c1cc(c(cc1)Cl)C(F)(F)F
• Canonical SMILES: NC(=S)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H6ClF3N2S/c9-6-2-1-4(14-7(13)15)3-5(6)8(10,11)12/h1-3H,(H3,13,14,15)
• InChIKey: FVOYDWBFLHIQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 4-chloro-3-(trifluoromethyl)phenylthiourea
• Synonyms: 1-[4-Chloro-3-(trifluoromethyl)phenyl]-2-thiourea; N-[4-Chloro-3-(trifluoromethyl)phenyl]thiourea; 1-[4-Chloro-3-(trifluoromethyl)phenyl]thiourea 98%; N-(4-氯-3-三氟甲基)苯基硫脲

Database IDs

• CAS Number: 207919-03-7
• MDL Number: MFCD00041182
• PubChem SID: 162057117
• PubChem CID: 2778319

CALCULATED PROPERTIES

• Acid pKa: 9.388061
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.24912
• LogD (pH = 7.4): 3.2449546
• Log P: 3.2491734
• Molar Refractivity: 58.3671 cm^3
• Polarizability: 20.947632 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C; 142-146°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 98+%