ethyl 5-chloro-2-nitrobenzoate

• ChemBase ID: 235977
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: c1(c([N+](=O)[O-])ccc(c1)Cl)C(=O)OCC
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(=O)OCC)Cl
• InChI: InChI=1S/C9H8ClNO4/c1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14/h3-5H,2H2,1H3
• InChIKey: RICLVXMCOVKPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06204330
• PubChem SID: 164291887
• PubChem CID: 603450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8775597
• LogD (pH = 7.4): 2.8775597
• Log P: 2.8775597
• Molar Refractivity: 54.9614 cm^3
• Polarizability: 20.486694 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.906

Product Information

• Purity: 95%