(4E)-4-(ethoxymethylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 59282
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: O1C(=O)/C(=C\OCC)/N=C1c1ccccc1
• Canonical SMILES: CCO/C=C\1/N=C(OC1=O)c1ccccc1
• InChI: InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
• InChIKey: SJHPCNCNNSSLPL-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(ethoxymethylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one; 4-(ethoxymethylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: oxazolone
• Synonyms: 4-Ethoxymethylene-2-phenyloxazolin-5-one; (4E)-4-(Ethoxymethylene)-2-phenyl-1,3-oxazol-5(4H)-one; Oxazolone sensitizing agent; 4-ETHOXYMETHYLENE-2-PHENYL-2-OXAZOLIN-5-ONE; 4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one; 4-乙氧基亚甲基-2-苯基唑啉-5-酮; 4-乙氧基亚甲基-2-苯基-2-唑啉-5-酮

Database IDs

• CAS Number: 15646-46-5
• EC Number: 239-713-9
• MDL Number: MFCD00003204; MFCD03225480
• Beilstein Number: 163055
• PubChem SID: 24888447; 24888573; 162064045
• PubChem CID: 1712093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.116462
• LogD (pH = 7.4): 2.116462
• Log P: 2.116462
• Molar Refractivity: 59.5376 cm^3
• Polarizability: 22.579494 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-97°C; 94-96 °C (dec.)(lit.)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT
• RTECS: RQ5786250
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-43; 43
• Safety Statements: 24-26-37; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H317-H335; H317
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 98+%
• Grade: technical grade
• Purified By: recrystallization
• Empirical Formula (Hill Notation): C12H11NO3

DETAILS

MP Biomedicals - 02157961

Purity: 90%
Crystalline

Sigma Aldrich - 857556

Packaging
5 g in glass bottle

Sigma Aldrich - 862207

Packaging
1, 10 g in glass bottle