[3-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 93522
• Molecular Formular: C8H7F3N2S
• Molecular Mass: 220.2147896
• Monoisotopic Mass: 220.02820389
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=S)N
• Canonical SMILES: NC(=S)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2S/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
• InChIKey: WKRUQAYFMKZMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 3-(trifluoromethyl)phenylthiourea
• Synonyms: N-(alpha,alpha,alpha-Trifluoro-m-tolyl)thiourea; N-[3-(Trifluoromethyl)phenyl]thiourea; 1-[3-(Trifluoromethyl)phenyl]-2-thiourea 97%; 1-[3-(Trifluoromethyl)phenyl]-2-thiourea; 3-(Trifluoromethyl)phenylthiourea; [3-(Trifluoromethyl)phenyl]thiourea; 1-(3-(TrifluoroMethyl)phenyl)thiourea; N-[3-(trifluoromethyl)phenyl]thiourea; N-3-[(三氟甲基)苯基]硫脲; 1-[3-(三氟甲基)苯基]-2-硫脲; 3-(三氟甲基)苯(基)硫脲; 3-(三氟甲基)苯基硫脲

Database IDs

• CAS Number: 1736-70-5
• MDL Number: MFCD00041171
• Beilstein Number: 2695477
• PubChem SID: 24882527; 162080207
• PubChem CID: 735844

CALCULATED PROPERTIES

• Acid pKa: 9.445957
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.645082
• LogD (pH = 7.4): 2.6414342
• Log P: 2.6451287
• Molar Refractivity: 53.5623 cm^3
• Polarizability: 18.960495 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106°C; 104-108 °C(lit.); 105-107°C
• Hydrophobicity(logP): 2.157

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36-43; 25
• Safety Statements: 26-37/39; 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H317-H319-H332
• GHS Precautionary statements: P280F-P309-P310; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: CF3C6H4NHCSNH2

DETAILS

Sigma Aldrich - 632937

Packaging
5 g in glass bottle