ethyl 2,6-dichlorobenzoate

• ChemBase ID: 73605
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: O=C(c1c(cccc1Cl)Cl)OCC
• Canonical SMILES: CCOC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H8Cl2O2/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3
• InChIKey: HAFAMHIZRCDTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-dichlorobenzoate
• IUPAC Traditional name: ethyl 2,6-dichlorobenzoate
• Synonyms: 2,6-Dichlorobenzoic acid ethyl ester; Ethyl 2,6-dichlorobenzoate; Ethyl 2,6-dichlorobenzoate; 2,6-二氯苯甲酸乙酯

Database IDs

• CAS Number: 81055-73-4
• MDL Number: MFCD01313702
• PubChem SID: 162038524
• PubChem CID: 2737439

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.54162
• LogD (pH = 7.4): 3.54162
• Log P: 3.54162
• Molar Refractivity: 52.4415 cm^3
• Polarizability: 20.441853 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146-148°C/15mm

Safety Information

• Storage Warning: Irritant
• 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%