1-(4-tert-butylphenyl)-3-(2-chloroethyl)urea

• ChemBase ID: 43691
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: C(=O)(Nc1ccc(C(C)(C)C)cc1)NCCCl
• Canonical SMILES: ClCCNC(=O)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H19ClN2O/c1-13(2,3)10-4-6-11(7-5-10)16-12(17)15-9-8-14/h4-7H,8-9H2,1-3H3,(H2,15,16,17)
• InChIKey: LZYHJNCQMJNPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-3-(2-chloroethyl)urea
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-3-(2-chloroethyl)urea
• Synonyms: N-(4-tert-Butylphenyl)-N'-(2-chloroethyl)urea; N-[4-(tert-Butyl)phenyl]-N'-(2-chloroethyl)urea

Database IDs

• CAS Number: 118202-59-8
• MDL Number: MFCD00933173
• PubChem SID: 162048454
• PubChem CID: 164059

CALCULATED PROPERTIES

• Acid pKa: 13.868087
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.310633
• LogD (pH = 7.4): 3.3106327
• Log P: 3.310633
• Molar Refractivity: 72.5036 cm^3
• Polarizability: 27.289799 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%