5-chloro-2-hydroxy-3-nitrophenyl benzoate

• ChemBase ID: 50958
• Molecular Formular: C13H8ClNO5
• Molecular Mass: 293.65932
• Monoisotopic Mass: 293.00910004
• SMILES: c1([N+](=O)[O-])c(c(OC(=O)c2ccccc2)cc(c1)Cl)O
• Canonical SMILES: Clc1cc(OC(=O)c2ccccc2)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C13H8ClNO5/c14-9-6-10(15(18)19)12(16)11(7-9)20-13(17)8-4-2-1-3-5-8/h1-7,16H
• InChIKey: MFUOAENDVOLANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxy-3-nitrophenyl benzoate
• IUPAC Traditional name: 5-chloro-2-hydroxy-3-nitrophenyl benzoate
• Synonyms: 5-chloro-2-hydroxy-3-nitrophenyl benzenecarboxylate; 5-Chloro-2-hydroxy-3-nitrophenyl-benzene carboxylate; 3-(Benzoyloxy)-5-chloro-2-hydroxynitrobenzene; 5-Chloro-2-hydroxy-3-nitrophenyl benzoate 95+%

Database IDs

• MDL Number: MFCD14584784
• PubChem SID: 162055721
• PubChem CID: 11022744

CALCULATED PROPERTIES

• Acid pKa: 6.8200803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.505082
• LogD (pH = 7.4): 3.86233
• Log P: 4.5251446
• Molar Refractivity: 71.9713 cm^3
• Polarizability: 26.947866 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 96 °C; 95-96°C

Safety Information

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

Product Information

• Purity: >95%