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

• ChemBase ID: 84470
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: [N+](=O)(c1c(onc1C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)noc1C
• InChI: InChI=1S/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3
• InChIKey: PMQFLWLYAXYFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-nitro-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-nitro-1,2-oxazole
• Synonyms: 3,5-dimethyl-4-nitroisoxazole; 3,5-Dimethyl-4-nitroisoxazole; 3,5-dimethyl-4-nitro-1,2-oxazole; 3,5-二甲基-4-硝基异噁唑

Database IDs

• CAS Number: 1123-49-5
• MDL Number: MFCD00051656
• PubChem SID: 24860528; 162071586
• PubChem CID: 261410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6087058
• LogD (pH = 7.4): 0.6087069
• Log P: 0.6087069
• Molar Refractivity: 34.5659 cm^3
• Polarizability: 11.913316 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69 °C(lit.)
• Hydrophobicity(logP): 0.573

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C5H6N2O3

DETAILS

Sigma Aldrich - 338249

Packaging
5 g in glass bottle