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

• ChemBase ID: 278986
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)COC)[O-]
• Canonical SMILES: COCc1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H8ClNO3/c1-13-5-6-4-7(10(11)12)2-3-8(6)9/h2-4H,5H2,1H3
• InChIKey: DFVKPXXXKCFXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11645996
• PubChem SID: 164334896
• PubChem CID: 19912867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3930514
• LogD (pH = 7.4): 2.3930514
• Log P: 2.3930514
• Molar Refractivity: 49.7546 cm^3
• Polarizability: 18.533531 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.396

Product Information

• Purity: 95%