(2,4-dichlorophenyl)thiourea

• ChemBase ID: 44274
• Molecular Formular: C7H6Cl2N2S
• Molecular Mass: 221.10694
• Monoisotopic Mass: 219.96287456
• SMILES: C(=S)(Nc1c(cc(cc1)Cl)Cl)N
• Canonical SMILES: NC(=S)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H6Cl2N2S/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: HSWCDFOASWNGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichlorophenyl)thiourea
• IUPAC Traditional name: 2,4-dichlorophenylthiourea
• Synonyms: N-(2,4-Dichlorophenyl)thiourea; N-(2,4-Dichlorophenyl)thiourea; (2,4-dichlorophenyl)thiourea; N-(2,4-二氯苯基)硫脲

Database IDs

• CAS Number: 6326-14-3
• EC Number: 000-000-0
• MDL Number: MFCD00022161
• Beilstein Number: 2096917
• PubChem SID: 162049037
• PubChem CID: 2746442

CALCULATED PROPERTIES

• Acid pKa: 9.2721
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.9752998
• LogD (pH = 7.4): 2.9698687
• Log P: 2.9753697
• Molar Refractivity: 57.1982 cm^3
• Polarizability: 21.635162 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160°C; 160°C; 163 - 165 °C
• Hydrophobicity(logP): 2.019

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: >95%; 95%; 97%; 98+%