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

• ChemBase ID: 286095
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: [N+](=O)(c1c(cc(cc1)CCl)OC)[O-]
• Canonical SMILES: COc1cc(CCl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8ClNO3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,5H2,1H3
• InChIKey: YPGTXBMNSXUGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09745030
• PubChem SID: 180671626
• PubChem CID: 22051619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3428009
• LogD (pH = 7.4): 2.3428009
• Log P: 2.3428009
• Molar Refractivity: 49.7128 cm^3
• Polarizability: 18.469046 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.386

Product Information

• Purity: 95%