5-methyl-1,2-oxazole-3-carbonyl chloride

• ChemBase ID: 56284
• Molecular Formular: C5H4ClNO2
• Molecular Mass: 145.54376
• Monoisotopic Mass: 144.99305605
• SMILES: c1(noc(c1)C)C(=O)Cl
• Canonical SMILES: Cc1cc(no1)C(=O)Cl
• InChI: InChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)7-9-3/h2H,1H3
• InChIKey: XMVNMWDLOGSUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-oxazole-3-carbonyl chloride
• IUPAC Traditional name: 5-methyl-1,2-oxazole-3-carbonyl chloride
• Synonyms: 5-Methylisoxazole-3-carbonyl chloride; 5-Methylisoxazole-3-carbonyl chloride; 5-甲基异噁唑-3-甲酰氯

Database IDs

• CAS Number: 39499-34-8
• EC Number: 254-475-6
• MDL Number: MFCD00085127
• PubChem SID: 162061047
• PubChem CID: 2736894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1141154
• LogD (pH = 7.4): 1.1141155
• Log P: 1.1141155
• Molar Refractivity: 33.3924 cm^3
• Polarizability: 12.026459 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.25

Safety Information

• Storage Warning: Corrosive; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3094
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 3-20-23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%