3-(2-chloroethyl)-1-(3,4-dichlorophenyl)urea

• ChemBase ID: 43713
• Molecular Formular: C9H9Cl3N2O
• Molecular Mass: 267.53956
• Monoisotopic Mass: 265.97804596
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)Cl)NCCCl
• Canonical SMILES: ClCCNC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H9Cl3N2O/c10-3-4-13-9(15)14-6-1-2-7(11)8(12)5-6/h1-2,5H,3-4H2,(H2,13,14,15)
• InChIKey: NAGCPPYNSJHGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-1-(3,4-dichlorophenyl)urea
• IUPAC Traditional name: 3-(2-chloroethyl)-1-(3,4-dichlorophenyl)urea
• Synonyms: 1-{[(2-Chloroethyl)carbamoyl]amino}-3,4-dichlorobenzene; 1-(2-Chloroethyl)-3-(3,4-dichlorophenyl)urea; N-(2-Chloroethyl)-N'-(3,4-dichlorophenyl)urea

Database IDs

• CAS Number: 15145-37-6
• MDL Number: MFCD01676684
• PubChem SID: 162048476
• PubChem CID: 97236

CALCULATED PROPERTIES

• Acid pKa: 13.28303
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.973666
• LogD (pH = 7.4): 2.9736655
• Log P: 2.973666
• Molar Refractivity: 63.4473 cm^3
• Polarizability: 23.923029 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

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

Product Information

• Purity: >95%