ethyl 2-chloro-6-nitrobenzoate

• ChemBase ID: 811352
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: c1(C(=O)OCC)c(cccc1[N+](=O)[O-])Cl
• Canonical SMILES: CCOC(=O)c1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H8ClNO4/c1-2-15-9(12)8-6(10)4-3-5-7(8)11(13)14/h3-5H,2H2,1H3
• InChIKey: DSVPOQALVJHYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-6-nitrobenzoate
• IUPAC Traditional name: ethyl 2-chloro-6-nitrobenzoate
• Synonyms: 2-CHLORO-6-NITROBENZOIC ACID ETHYL ESTER

Database IDs

• CAS Number: 172217-16-2

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: 53.9572 cm^3
• Polarizability: 20.502481 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%