[4-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 51981
• Molecular Formular: C8H7F3N2S
• Molecular Mass: 220.2147896
• Monoisotopic Mass: 220.02820389
• SMILES: N(C(=S)N)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: NC(=S)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2S/c9-8(10,11)5-1-3-6(4-2-5)13-7(12)14/h1-4H,(H3,12,13,14)
• InChIKey: OWTDDZMFRLUBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 4-(trifluoromethyl)phenylthiourea
• Synonyms: N-(alpha,alpha,alpha-Trifluoro-p-tolyl)thiourea; N-[4-(Trifluoromethyl)phenyl]thiourea; [4-(trifluoromethyl)phenyl]thiourea; 4-(Carbamothioylamino)benzotrifluoride; 4-Thioureidobenzotrifluoride; 4-(Trifluoromethyl)phenylthiourea 97%; 1-[4-(Trifluoromethyl)phenyl]-2-thiourea; [4-(Trifluoromethyl)phenyl]thiourea; N-[4-(三氟甲基)苯基]硫脲; 4-三氟甲基苯硫脲

Database IDs

• CAS Number: 1736-72-7
• MDL Number: MFCD00041189
• Beilstein Number: 2695479
• PubChem SID: 162056744; 24884061
• PubChem CID: 2777727

CALCULATED PROPERTIES

• Acid pKa: 9.549367
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.6450918
• LogD (pH = 7.4): 2.642214
• Log P: 2.6451287
• Molar Refractivity: 53.5623 cm^3
• Polarizability: 18.960411 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C; 142-146 °C; 142-146°C; 142-146°C; 144-145°C
• Hydrophobicity(logP): 2.157

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25; 36/37/38-43
• Safety Statements: 26-36/37; 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280F-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H7F3N2S

DETAILS

Sigma Aldrich - 654760

Packaging
1, 5 g in glass bottle