1-(4-bromophenyl)-3-(2-chloroethyl)urea

• ChemBase ID: 43364
• Molecular Formular: C9H10BrClN2O
• Molecular Mass: 277.5455
• Monoisotopic Mass: 275.96650263
• SMILES: C(=O)(Nc1ccc(Br)cc1)NCCCl
• Canonical SMILES: ClCCNC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrClN2O/c10-7-1-3-8(4-2-7)13-9(14)12-6-5-11/h1-4H,5-6H2,(H2,12,13,14)
• InChIKey: WEBSBVNASIARDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-(2-chloroethyl)urea
• IUPAC Traditional name: 1-(4-bromophenyl)-3-(2-chloroethyl)urea
• Synonyms: N-(4-Bromophenyl)-N'-(2-chloroethyl)urea

Database IDs

• CAS Number: 15145-38-7
• MDL Number: MFCD08444007
• PubChem SID: 162048127
• PubChem CID: 267832

CALCULATED PROPERTIES

• Acid pKa: 13.522676
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.5343292
• LogD (pH = 7.4): 2.534329
• Log P: 2.5343292
• Molar Refractivity: 61.4605 cm^3
• Polarizability: 22.945131 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

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

Product Information

• Purity: >95%