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

• ChemBase ID: 151872
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1ccc(cc1)COc1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(ccc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10ClNO3/c14-12-8-11(15(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: KCGQYXJMQHAREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-2-chloro-4-nitrobenzene
• IUPAC Traditional name: 1-(benzyloxy)-2-chloro-4-nitrobenzene
• Synonyms: 4-Benzyloxy-3-chloronitrobenzene; 4-苄氧基-3-氯硝基苯

Database IDs

• CAS Number: 50508-54-8
• MDL Number: MFCD00179914
• PubChem SID: 24880092; 162246018
• PubChem CID: 308509

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: 69.2633 cm^3
• Polarizability: 26.209915 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H3OCH2C6H5(Cl)NO2

DETAILS

Sigma Aldrich - 563358

Packaging
5 g in glass bottle