3-(3-chlorophenyl)-1-(2-hydroxy-1-phenylethyl)urea

• ChemBase ID: 41403
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: C(=O)(NC(c1ccccc1)CO)Nc1cc(Cl)ccc1
• Canonical SMILES: OCC(c1ccccc1)NC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C15H15ClN2O2/c16-12-7-4-8-13(9-12)17-15(20)18-14(10-19)11-5-2-1-3-6-11/h1-9,14,19H,10H2,(H2,17,18,20)
• InChIKey: LRFFPDRWLKQRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1-(2-hydroxy-1-phenylethyl)urea
• IUPAC Traditional name: 3-(3-chlorophenyl)-1-(2-hydroxy-1-phenylethyl)urea
• Synonyms: N-(3-chlorophenyl)-N'-(2-hydroxy-1-phenylethyl)urea; N-(3-Chlorophenyl)-N'-(2-hydroxy-1-phenylethyl)-urea

Database IDs

• CAS Number: 338750-54-2
• MDL Number: MFCD01316023
• PubChem SID: 162046166
• PubChem CID: 2763946

CALCULATED PROPERTIES

• Acid pKa: 13.178848
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7992697
• LogD (pH = 7.4): 2.799269
• Log P: 2.7992697
• Molar Refractivity: 79.8743 cm^3
• Polarizability: 30.26715 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%