2,4-dichloro-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 42323
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: c1(c(cc(cc1)Cl)Cl)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO2/c10-6-1-2-7(8(11)5-6)9(14)12-3-4-13/h1-2,5,13H,3-4H2,(H,12,14)
• InChIKey: XLDWVZONXJRQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 2,4-dichloro-N-(2-hydroxyethyl)benzamide
• Synonyms: 2,4-Dichloro-N-(2-hydroxyethyl)benzenecarboxamide

Database IDs

• CAS Number: 20656-08-0
• MDL Number: MFCD00141691
• PubChem SID: 162047086
• PubChem CID: 2764357

CALCULATED PROPERTIES

• Acid pKa: 13.377013
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5655495
• LogD (pH = 7.4): 1.5655491
• Log P: 1.5655495
• Molar Refractivity: 55.935 cm^3
• Polarizability: 21.34117 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%