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

• ChemBase ID: 251145
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: [N+](=O)(c1cc(c(cc1)OC)CCl)[O-]
• Canonical SMILES: ClCc1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C8H8ClNO3/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,5H2,1H3
• InChIKey: SSYDSTKMOYVTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93-06-1
• MDL Number: MFCD06359953
• PubChem SID: 164307055
• PubChem CID: 2529377

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: 18.465998 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.666

Product Information

• Purity: 95%