1-(benzyloxy)-2,4-dichloro-5-nitrobenzene

• ChemBase ID: 41375
• Molecular Formular: C13H9Cl2NO3
• Molecular Mass: 298.12146
• Monoisotopic Mass: 296.99594851
• SMILES: c1(c(cc(c(c1)OCc1ccccc1)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(Cl)c(cc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9Cl2NO3/c14-10-6-11(15)13(7-12(10)16(17)18)19-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: IEKKEZUAADAJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-2,4-dichloro-5-nitrobenzene
• IUPAC Traditional name: 1-(benzyloxy)-2,4-dichloro-5-nitrobenzene
• Synonyms: Benzyl 2,4-dichloro-5-nitrophenyl ether

Database IDs

• MDL Number: MFCD08056626
• PubChem SID: 162046138
• PubChem CID: 18526001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6881213
• LogD (pH = 7.4): 4.6881213
• Log P: 4.6881213
• Molar Refractivity: 74.0681 cm^3
• Polarizability: 28.165594 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%