(2,5-dichlorophenyl)thiourea

• ChemBase ID: 52379
• Molecular Formular: C7H6Cl2N2S
• Molecular Mass: 221.10694
• Monoisotopic Mass: 219.96287456
• SMILES: N(C(=S)N)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: NC(=S)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C7H6Cl2N2S/c8-4-1-2-5(9)6(3-4)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: UQCOANNCPUOZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichlorophenyl)thiourea
• IUPAC Traditional name: 2,5-dichlorophenylthiourea
• Synonyms: 1-(2,5-Dichlorophenyl)-2-thiourea; 2,5-Dichlorophenylthiourea; N-(2,5-Dichlorophenyl)thiourea; N-(2,5-dichlorophenyl)thiourea; N-(2,5-二氯苯基)硫脲

Database IDs

• CAS Number: 4949-85-3
• MDL Number: MFCD00041154
• Beilstein Number: 2212146
• PubChem SID: 162057142
• PubChem CID: 2731095

CALCULATED PROPERTIES

• Acid pKa: 9.13838
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.9752748
• LogD (pH = 7.4): 2.967904
• Log P: 2.9753697
• Molar Refractivity: 57.1982 cm^3
• Polarizability: 21.633762 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-193°C; 192-195°C
• Hydrophobicity(logP): 2.019

Safety Information

• Storage Warning: IRRITANT
• RTECS: YS9275000
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 95%; 97%