(4-bromo-2-methylphenyl)thiourea

• ChemBase ID: 52294
• Molecular Formular: C8H9BrN2S
• Molecular Mass: 245.13946
• Monoisotopic Mass: 243.9669813
• SMILES: N(C(=S)N)c1c(cc(cc1)Br)C
• Canonical SMILES: NC(=S)Nc1ccc(cc1C)Br
• InChI: InChI=1S/C8H9BrN2S/c1-5-4-6(9)2-3-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
• InChIKey: WYYBDMZUGLHCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-methylphenyl)thiourea
• IUPAC Traditional name: 4-bromo-2-methylphenylthiourea
• Synonyms: 1-(4-Bromo-2-methylphenyl)-2-thiourea; N-(2-Bromo-4-methylphenyl)thiourea; N-(4-Bromo-2-methylphenyl)thiourea; N-(4-bromo-2-methylphenyl)thiourea; 2-溴-4-甲基苯基硫脲; N-(4-溴-2-甲基苯基)硫脲

Database IDs

• CAS Number: 66644-79-9; 109317-23-9
• MDL Number: MFCD00041147; MFCD00041178
• Beilstein Number: 3250571; 2719238
• PubChem SID: 162057057
• PubChem CID: 3457258

CALCULATED PROPERTIES

• Acid pKa: 9.536315
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.0494163
• LogD (pH = 7.4): 3.046451
• Log P: 3.0494542
• Molar Refractivity: 60.2526 cm^3
• Polarizability: 22.365675 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-176°C; 189 - 191°C; 189-191°C; 194-196°C
• Hydrophobicity(logP): 1.849

Safety Information

• Storage Warning: IRRITANT
• 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%; 98%