[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thiourea

• ChemBase ID: 297309
• Molecular Formular: C7H5ClF3N3S
• Molecular Mass: 255.6479096
• Monoisotopic Mass: 254.98448052
• SMILES: C(c1cc(c(nc1)NC(=S)N)Cl)(F)(F)F
• Canonical SMILES: NC(=S)Nc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N3S/c8-4-1-3(7(9,10)11)2-13-5(4)14-6(12)15/h1-2H,(H3,12,13,14,15)
• InChIKey: UDCNEYAYOVFLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(trifluoromethyl)pyridin-2-yl]thiourea
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)pyridin-2-ylthiourea
• Synonyms: N-(3-Chloro-5-trifluoromethyl-2-pyridyl)thiourea

Database IDs

• MDL Number: MFCD00141984
• PubChem SID: 180682840
• PubChem CID: 1483750

CALCULATED PROPERTIES

• Acid pKa: 10.730129
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.625954
• LogD (pH = 7.4): 2.625766
• Log P: 2.6259584
• Molar Refractivity: 56.5237 cm^3
• Polarizability: 20.176962 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-190°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%