(2,6-dichlorophenyl)thiourea

• ChemBase ID: 75229
• Molecular Formular: C7H6Cl2N2S
• Molecular Mass: 221.10694
• Monoisotopic Mass: 219.96287456
• SMILES: N(c1c(cccc1Cl)Cl)C(=S)N
• Canonical SMILES: NC(=S)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H6Cl2N2S/c8-4-2-1-3-5(9)6(4)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: KUQHRGMPBWZVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichlorophenyl)thiourea
• IUPAC Traditional name: 2,6-dichlorophenylthiourea
• Synonyms: 2,6-Dichlorophenylthiourea; N-(2,6-Dichlorophenyl)thiourea; 1-(2,6-Dichlorophenyl)thiourea; 2,6-二氯苯(基)硫脲

Database IDs

• CAS Number: 6590-91-6
• EC Number: 000-000-0
• MDL Number: MFCD00041156
• Beilstein Number: 2212144
• PubChem SID: 162040147
• PubChem CID: 722776

CALCULATED PROPERTIES

• Acid pKa: 9.124282
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.9752717
• LogD (pH = 7.4): 2.9676602
• Log P: 2.9753697
• Molar Refractivity: 57.1982 cm^3
• Polarizability: 21.650831 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-159°C

Safety Information

• Storage Warning: 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: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 99%