ethyl 2-chloro-5-nitrobenzoate

• ChemBase ID: 78753
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)OCC)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)OCC)c(cc1)Cl
• InChI: InChI=1S/C9H8ClNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3
• InChIKey: JXOMCDVAPASMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-nitrobenzoate
• IUPAC Traditional name: ethyl 2-chloro-5-nitrobenzoate
• Synonyms: ethyl 2-chloro-5-nitrobenzoate

Database IDs

• MDL Number: MFCD00115803
• PubChem SID: 162043516
• PubChem CID: 2774222

CALCULATED PROPERTIES

• Log P: 2.8775597
• Molar Refractivity: 54.9614 cm^3
• Polarizability: 20.500078 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8775597
• LogD (pH = 7.4): 2.8775597