2-chloro-N-(2-hydroxyethyl)-4-nitrobenzamide

• ChemBase ID: 259239
• Molecular Formular: C9H9ClN2O4
• Molecular Mass: 244.63176
• Monoisotopic Mass: 244.02508446
• SMILES: [N+](=O)(c1cc(c(C(=O)NCCO)cc1)Cl)[O-]
• Canonical SMILES: OCCNC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C9H9ClN2O4/c10-8-5-6(12(15)16)1-2-7(8)9(14)11-3-4-13/h1-2,5,13H,3-4H2,(H,11,14)
• InChIKey: YICVOSAYOTXRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-hydroxyethyl)-4-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-(2-hydroxyethyl)-4-nitrobenzamide
• Synonyms: 2-chloro-N-(2-hydroxyethyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD01188672
• PubChem SID: 164315149
• PubChem CID: 39871057

CALCULATED PROPERTIES

• Acid pKa: 12.595468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90148896
• LogD (pH = 7.4): 0.9014866
• Log P: 0.901489
• Molar Refractivity: 58.4549 cm^3
• Polarizability: 21.425959 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.429

Product Information

• Purity: 95%