4-bromo-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 80475
• Molecular Formular: C5H6BrNO
• Molecular Mass: 176.01124
• Monoisotopic Mass: 174.96327582
• SMILES: n1c(c(c(o1)C)Br)C
• Canonical SMILES: Brc1c(C)noc1C
• InChI: InChI=1S/C5H6BrNO/c1-3-5(6)4(2)8-7-3/h1-2H3
• InChIKey: GYHZPSUAMYIFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-bromo-3,5-dimethyl-1,2-oxazole
• Synonyms: 4-Bromo-3,5-dimethylisoxazole; 4-Bromo-3,5-dimethylisoxazole; 4-bromo-3,5-dimethyl-1,2-oxazole; 4-溴-3,5-二甲基异噁唑

Database IDs

• CAS Number: 10558-25-5
• MDL Number: MFCD00068187
• Beilstein Number: 108522
• PubChem SID: 24878723; 162067595
• PubChem CID: 318421

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4374611
• LogD (pH = 7.4): 1.4374752
• Log P: 1.4374753
• Molar Refractivity: 34.864 cm^3
• Polarizability: 12.884263 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 176 °C(lit.); 176°C; 69-70°C/8mm
• Flash Point: 73°C; 73°C(163°F)
• Density: 1.478; 1.478 g/mL at 25 °C(lit.); 1.49
• Refractive Index: 1.4880; n20/D 1.486(lit.)
• Hydrophobicity(logP): 1.677

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold; Light Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6BrNO

DETAILS

Sigma Aldrich - 544299

Packaging
1, 5 g in glass bottle