2-(benzyloxy)-5-chloro-3-nitrophenyl benzoate

• ChemBase ID: 51142
• Molecular Formular: C20H14ClNO5
• Molecular Mass: 383.78186
• Monoisotopic Mass: 383.05605023
• SMILES: c1([N+](=O)[O-])c(c(OC(=O)c2ccccc2)cc(c1)Cl)OCc1ccccc1
• Canonical SMILES: Clc1cc(OC(=O)c2ccccc2)c(c(c1)[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C20H14ClNO5/c21-16-11-17(22(24)25)19(26-13-14-7-3-1-4-8-14)18(12-16)27-20(23)15-9-5-2-6-10-15/h1-12H,13H2
• InChIKey: QUIUWTKZBFJJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-chloro-3-nitrophenyl benzoate
• IUPAC Traditional name: 2-(benzyloxy)-5-chloro-3-nitrophenyl benzoate
• Synonyms: 2-(benzyloxy)-5-chloro-3-nitrophenyl benzenecarboxylate; 2-(Benzyloxy)-5-chloro-3-nitrophenyl-benzenecarboxylate; 3-(Benzoyloxy)-2-(benzyloxy)-5-chloronitrobenzene; 2-(Benzyloxy)-5-chloro-3-nitrophenyl benzoate 95+%

Database IDs

• CAS Number: 891497-54-4
• MDL Number: MFCD16140265
• PubChem SID: 162055905
• PubChem CID: 49757521

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.745512
• LogD (pH = 7.4): 5.745512
• Log P: 5.745512
• Molar Refractivity: 101.0662 cm^3
• Polarizability: 38.35204 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

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

Product Information

• Purity: >95%