(3,4-dichlorophenyl)thiourea

• ChemBase ID: 52380
• Molecular Formular: C7H6Cl2N2S
• Molecular Mass: 221.10694
• Monoisotopic Mass: 219.96287456
• SMILES: N(C(=S)N)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: NC(=S)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H6Cl2N2S/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: CCNCITSJXCSXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dichlorophenyl)thiourea
• IUPAC Traditional name: 3,4-dichlorophenylthiourea
• Synonyms: 1-(3,4-Dichlorophenyl)-2-thiourea; N-(3,4-Dichlorophenyl)thiourea; 1-(3,4-Dichlorophenyl)-2-thiourea; (3,4-dichlorophenyl)thiourea; N-(3,4-dichlorophenyl)thiourea; N-3,4-二氯苯(基)硫脲; 1-(3,4-二氯苯基)-2-硫脲

Database IDs

• CAS Number: 19250-09-0
• EC Number: 242-919-1
• MDL Number: MFCD00004935
• Beilstein Number: 2102334
• PubChem SID: 162057143; 24851347
• PubChem CID: 710776

CALCULATED PROPERTIES

• Acid pKa: 9.294005
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.9753032
• LogD (pH = 7.4): 2.9701376
• Log P: 2.9753697
• Molar Refractivity: 57.1982 cm^3
• Polarizability: 21.651598 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-199 °C(lit.); 197-199°C; ca 200°C dec.
• Hydrophobicity(logP): 2.459

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• German water hazard class: 3
• 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%; 98+%
• Grade: technical grade
• Linear Formula: Cl2C6H3NHCSNH2

DETAILS

Sigma Aldrich - 197270

Packaging
5 g in glass bottle