[4-(2-chloroacetyl)phenyl]urea

• ChemBase ID: 272780
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: C(=O)(Nc1ccc(C(=O)CCl)cc1)N
• Canonical SMILES: ClCC(=O)c1ccc(cc1)NC(=O)N
• InChI: InChI=1S/C9H9ClN2O2/c10-5-8(13)6-1-3-7(4-2-6)12-9(11)14/h1-4H,5H2,(H3,11,12,14)
• InChIKey: NTKLCVGZXFPCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-chloroacetyl)phenyl]urea
• IUPAC Traditional name: 4-(2-chloroacetyl)phenylurea
• Synonyms: [4-(2-chloroacetyl)phenyl]urea

Database IDs

• MDL Number: MFCD18483188
• PubChem SID: 164328690
• PubChem CID: 52908206

CALCULATED PROPERTIES

• Acid pKa: 13.125506
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.972402
• LogD (pH = 7.4): 0.9724012
• Log P: 0.972402
• Molar Refractivity: 54.7537 cm^3
• Polarizability: 20.12818 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.948

Product Information

• Purity: 95%