2-(chloromethyl)-1-ethoxy-4-nitrobenzene

• ChemBase ID: 257877
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: [N+](=O)(c1cc(c(cc1)OCC)CCl)[O-]
• Canonical SMILES: CCOc1ccc(cc1CCl)[N+](=O)[O-]
• InChI: InChI=1S/C9H10ClNO3/c1-2-14-9-4-3-8(11(12)13)5-7(9)6-10/h3-5H,2,6H2,1H3
• InChIKey: QDXZMQKBSROXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-ethoxy-4-nitrobenzene
• IUPAC Traditional name: 2-(chloromethyl)-1-ethoxy-4-nitrobenzene
• Synonyms: 2-(chloromethyl)-1-ethoxy-4-nitrobenzene

Database IDs

• MDL Number: MFCD11191570
• PubChem SID: 164313787
• PubChem CID: 12549851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6996088
• LogD (pH = 7.4): 2.6996088
• Log P: 2.6996088
• Molar Refractivity: 54.4614 cm^3
• Polarizability: 20.286926 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 3.195

Product Information

• Purity: 95%