2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase ID: 75959
• Molecular Formular: C12H10BrNO2
• Molecular Mass: 280.1173
• Monoisotopic Mass: 278.98949057
• SMILES: n1c(c2ccccc2)c(c(o1)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C12H10BrNO2/c1-8-11(10(15)7-13)12(14-16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: QKOOGOQWNSWJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone
• Synonyms: 2-bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one; 4-(Bromoacetyl)-5-methyl-3-phenylisoxazole; 2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethanone; 4-(Bromoacetyl)-5-methyl-3-phenylisoxazole; 2-溴-1-(5-甲基-3-苯基异噁唑-4-基)乙酮; 4-(溴乙酰基)-5-甲基-3-苯基异噁唑

Database IDs

• CAS Number: 104777-39-1
• MDL Number: MFCD00173902
• PubChem SID: 162040877
• PubChem CID: 2735531

CALCULATED PROPERTIES

• Acid pKa: 13.828848
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8509135
• LogD (pH = 7.4): 2.8509147
• Log P: 2.8509147
• Molar Refractivity: 65.5534 cm^3
• Polarizability: 25.42892 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50 °C; 46-50°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H10BrNO2

DETAILS

Sigma Aldrich - 703338

Packaging
1 g in glass bottle