2-(benzyloxy)-1-chloro-4-nitrobenzene

• ChemBase ID: 291338
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: O=[N+](c1ccc(Cl)c(OCc2ccccc2)c1)[O-]
• Canonical SMILES: Clc1ccc(cc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10ClNO3/c14-12-7-6-11(15(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: DXQRYHUPOMREGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-chloro-4-nitrobenzene
• IUPAC Traditional name: 2-(benzyloxy)-1-chloro-4-nitrobenzene
• Synonyms: 2-(Benzyloxy)-1-chloro-4-nitrobenzene

Database IDs

• CAS Number: 76464-61-4
• MDL Number: MFCD21333107
• PubChem SID: 180676869
• PubChem CID: 12881933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0840764
• LogD (pH = 7.4): 4.0840764
• Log P: 4.0840764
• Molar Refractivity: 68.2591 cm^3
• Polarizability: 26.21113 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%