5-chloro-2-methoxy-3-nitrophenyl benzoate

• ChemBase ID: 51161
• Molecular Formular: C14H10ClNO5
• Molecular Mass: 307.6859
• Monoisotopic Mass: 307.02475011
• SMILES: c1([N+](=O)[O-])c(c(OC(=O)c2ccccc2)cc(c1)Cl)OC
• Canonical SMILES: COc1c(cc(cc1[N+](=O)[O-])Cl)OC(=O)c1ccccc1
• InChI: InChI=1S/C14H10ClNO5/c1-20-13-11(16(18)19)7-10(15)8-12(13)21-14(17)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: REDHGOXQUJIHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-3-nitrophenyl benzoate
• IUPAC Traditional name: 5-chloro-2-methoxy-3-nitrophenyl benzoate
• Synonyms: 5-chloro-2-methoxy-3-nitrophenyl benzenecarboxylate; 5-Chloro-2-methoxy-3-nitrophenyl-benzenecarboxylate; 3-(Benzoyloxy)-5-chloro-2-methoxynitrobenzene; 2-(Benzoyloxy)-4-chloro-6-nitroanisole; 5-Chloro-2-methoxy-3-nitrophenyl benzoate 95+%

Database IDs

• MDL Number: MFCD16140275
• PubChem SID: 162055924
• PubChem CID: 49757520

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.021039
• LogD (pH = 7.4): 4.021039
• Log P: 4.021039
• Molar Refractivity: 76.4536 cm^3
• Polarizability: 28.838343 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

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

Product Information

• Purity: >95%