2-chloro-N-(4-hydroxyphenyl)-5-nitrobenzamide

• ChemBase ID: 251327
• Molecular Formular: C13H9ClN2O4
• Molecular Mass: 292.67456
• Monoisotopic Mass: 292.02508446
• SMILES: c1(C(=O)Nc2ccc(cc2)O)cc([N+](=O)[O-])ccc1Cl
• Canonical SMILES: Oc1ccc(cc1)NC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H9ClN2O4/c14-12-6-3-9(16(19)20)7-11(12)13(18)15-8-1-4-10(17)5-2-8/h1-7,17H,(H,15,18)
• InChIKey: CGKVYRMRNZJQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-hydroxyphenyl)-5-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-(4-hydroxyphenyl)-5-nitrobenzamide
• Synonyms: 2-chloro-N-(4-hydroxyphenyl)-5-nitrobenzamide

Database IDs

• CAS Number: 22978-55-8
• MDL Number: MFCD07352287
• PubChem SID: 164307237
• PubChem CID: 7131689

CALCULATED PROPERTIES

• Acid pKa: 9.427976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3055432
• LogD (pH = 7.4): 3.3015685
• Log P: 3.3055942
• Molar Refractivity: 75.7019 cm^3
• Polarizability: 27.39122 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.112

Product Information

• Purity: 95%