(4-phenoxyphenyl)thiourea

• ChemBase ID: 52185
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: N(C(=S)N)c1ccc(cc1)Oc1ccccc1
• Canonical SMILES: NC(=S)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C13H12N2OS/c14-13(17)15-10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H3,14,15,17)
• InChIKey: SSZWMEWZRURHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenoxyphenyl)thiourea
• IUPAC Traditional name: 4-phenoxyphenylthiourea
• Synonyms: N-(4-Phenoxyphenyl)thiourea; 1-(4-Phenoxyphenyl)-2-thiourea; N-(4-phenoxyphenyl)thiourea; N-(4-苯氧基苯)硫脲

Database IDs

• CAS Number: 76839-21-9
• MDL Number: MFCD00041185
• Beilstein Number: 3309384
• PubChem SID: 162056948
• PubChem CID: 2760349

CALCULATED PROPERTIES

• Acid pKa: 9.548018
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.2675304
• LogD (pH = 7.4): 3.2646437
• Log P: 3.2675674
• Molar Refractivity: 73.8294 cm^3
• Polarizability: 28.2256 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C; 175-177°C; 175-177°C
• Hydrophobicity(logP): 2.843

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F-P308+P313-P330-P501A

Product Information

• Purity: 95%; 96%