ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate

• ChemBase ID: 156400
• Molecular Formular: C13H11Cl2NO5
• Molecular Mass: 332.13614
• Monoisotopic Mass: 331.00142782
• SMILES: CCOC(=O)C1(C(=O)N(C(=O)O1)c1cc(cc(c1)Cl)Cl)C
• Canonical SMILES: CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3
• InChIKey: IGUYEXXAGBDLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate
• IUPAC Traditional name: chlozolinate
• Synonyms: Ethyl 3-(3,5-dichlorophenyl)-5- methyl-2,4-dioxo-5-oxazolidinecarboxyate; Chlozolinate solution; 3-(3,5-二氯苯基)-5-甲基-2,4-二氧代-1,3-噁唑烷-5-羧酸乙酯; 乙菌利 溶液

Database IDs

• CAS Number: 84332-86-5
• EC Number: 203-806-2
• MDL Number: MFCD00143964
• PubChem SID: 162250538
• PubChem CID: 51574

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.29845
• LogD (pH = 7.4): 3.29845
• Log P: 3.29845
• Molar Refractivity: 73.5913 cm^3
• Polarizability: 29.21302 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -.4 °F; -18 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1145
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-25-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1145 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in cyclohexane
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H11Cl2NO5

DETAILS

Sigma Aldrich - 33743

Legal Information
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