4-[2-(2-chlorophenyl)hydrazin-1-ylidene]-3-methyl-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 158193
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: CC1=NOC(=O)/C/1=N\Nc1ccccc1Cl
• Canonical SMILES: O=C1ON=C(/C/1=N/Nc1ccccc1Cl)C
• InChI: InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5,12H,1H3
• InChIKey: OOTHTARUZHONSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-chlorophenyl)hydrazin-1-ylidene]-3-methyl-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: 4-[2-(2-chlorophenyl)hydrazin-1-ylidene]-3-methyl-1,2-oxazol-5-one
• Synonyms: 4-(2-Chlorophenylhydrazono)-3-methyl-5-isoxazolone; Drazoxolon; 4-(2-氯苯基肼基)-3-甲基-5-异唑酮; 敌菌酮

Database IDs

• CAS Number: 5707-69-7
• EC Number: 227-197-8
• MDL Number: MFCD00144225
• Beilstein Number: 1216595
• PubChem SID: 162252329; 24861154
• PubChem CID: 9570206

CALCULATED PROPERTIES

• Acid pKa: 9.119034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6818614
• LogD (pH = 7.4): 3.6749158
• Log P: 3.6830547
• Molar Refractivity: 60.2077 cm^3
• Polarizability: 22.276056 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: NY2800000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-50/53
• Safety Statements: 22-24-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H410
• GHS Precautionary statements: P273-P301 + P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H8ClN3O2

DETAILS

Sigma Aldrich - 34338

Legal Information
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