5-methyl-2,3-dihydro-1,2-oxazol-3-one

• ChemBase ID: 86807
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: [nH]1c(=O)cc(o1)C
• Canonical SMILES: Cc1cc(=O)[nH]o1
• InChI: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
• InChIKey: KGVPNLBXJKTABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1,2-oxazol-3-one
• IUPAC Traditional name: 5-methyl-3(2H)-isoxazolone
• Synonyms: 3-Hydroxy-5-methylisoxazole; 5-Methylisoxazol-3-ol; Hymexazole; 5-Methylisoxazol-3(2H)-one 97%; 3-Hydroxy-5-methylisoxazole; 噁霉灵; 3-羟基-5-甲基异噁唑

Database IDs

• CAS Number: 10004-44-1
• EC Number: 233-000-6
• MDL Number: MFCD00144468
• PubChem SID: 162073923; 24895569
• PubChem CID: 24781

CALCULATED PROPERTIES

• Acid pKa: 6.627692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18471974
• LogD (pH = 7.4): -0.77323353
• Log P: -0.15717813
• Molar Refractivity: 24.896 cm^3
• Polarizability: 9.095683 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87°C

Safety Information

• Storage Warning: Harmful/Corrosive/Keep Cold
• RTECS: NY2932000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-52/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90%

DETAILS

Sigma Aldrich - H3275

包装
50, 250 mg in glass bottle