ethyl 4-chloro-3-nitrobenzoate

• ChemBase ID: 82281
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)OCC)Cl)[O-]
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
• InChIKey: BLNLZRQIUGDTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-chloro-3-nitrobenzoate
• Synonyms: ethyl 4-chloro-3-nitrobenzoate; 4-Chloro-3-nitrobenzoic acid ethyl ester; Ethyl 4-chloro-3-nitrobenzoate; 4-氯-3-硝基苯甲酸乙酯

Database IDs

• CAS Number: 16588-16-2
• MDL Number: MFCD00219621
• PubChem SID: 162069400
• PubChem CID: 1268247

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: 20.513195 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%