(2,4,6-trichlorophenyl)thiourea

• ChemBase ID: 52218
• Molecular Formular: C7H5Cl3N2S
• Molecular Mass: 255.552
• Monoisotopic Mass: 253.92390221
• SMILES: N(C(=S)N)c1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: NC(=S)Nc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl3N2S/c8-3-1-4(9)6(5(10)2-3)12-7(11)13/h1-2H,(H3,11,12,13)
• InChIKey: ZUSZPZPGZMEXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trichlorophenyl)thiourea
• IUPAC Traditional name: 2,4,6-trichlorophenylthiourea
• Synonyms: 1-(2,4,6-Trichlorophenyl)-2-thiourea; N-(2,4,6-Trichlorophenyl)thiourea; N-(2,4,6-三氯苯基)硫脲

Database IDs

• CAS Number: 31118-87-3
• MDL Number: MFCD00041153
• PubChem SID: 24881745; 162056981
• PubChem CID: 2731098

CALCULATED PROPERTIES

• Acid pKa: 9.078042
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.5793052
• LogD (pH = 7.4): 3.570848
• Log P: 3.5794144
• Molar Refractivity: 62.003 cm^3
• Polarizability: 23.578367 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-211 °C(lit.); 212-214°C; ca 220°C dec.

Safety Information

• Storage Warning: 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; 43
• Safety Statements: 36; 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H317
• GHS Precautionary statements: P280; P280F-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5Cl3N2S

DETAILS

Sigma Aldrich - 598143

Packaging
1 g in glass bottle