4-chloro-2-ethoxy-1-nitrobenzene

• ChemBase ID: 90015
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: [N+](=O)(c1c(cc(cc1)Cl)OCC)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1OCC)Cl
• InChI: InChI=1S/C8H8ClNO3/c1-2-13-8-5-6(9)3-4-7(8)10(11)12/h3-5H,2H2,1H3
• InChIKey: YYQSMJVVERBZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-ethoxy-1-nitrobenzene
• IUPAC Traditional name: 4-chloro-2-ethoxy-1-nitrobenzene
• Synonyms: 5-Chloro-2-nitrophenetole; 4-Chloro-2-ethoxynitrobenzene 98%; 4-CHLORO-2-ETHOXY-1-NITROBENZENE

Database IDs

• CAS Number: 29604-25-9
• MDL Number: MFCD02625956
• PubChem SID: 162076870
• PubChem CID: 675064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7164114
• LogD (pH = 7.4): 2.7164114
• Log P: 2.7164114
• Molar Refractivity: 48.3951 cm^3
• Polarizability: 18.524866 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%