dimethyl-1,2-oxazole-4-carbonyl chloride

• ChemBase ID: 38077
• Molecular Formular: C6H6ClNO2
• Molecular Mass: 159.57034
• Monoisotopic Mass: 159.00870612
• SMILES: c1(c(onc1C)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1c(C)noc1C
• InChI: InChI=1S/C6H6ClNO2/c1-3-5(6(7)9)4(2)10-8-3/h1-2H3
• InChIKey: MPYGFFPGJMGVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2-oxazole-4-carbonyl chloride
• IUPAC Traditional name: dimethyl-1,2-oxazole-4-carbonyl chloride
• Synonyms: 3,5-Dimethylisoxazole-4-carbonyl chloride; 3,5-Dimethylisoxazole-4-carbonyl chloride; 3,5-二甲基异噁唑-4-甲酰氯

Database IDs

• CAS Number: 31301-45-8
• MDL Number: MFCD00052555
• PubChem SID: 161001384
• PubChem CID: 2736265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.859627
• LogD (pH = 7.4): 0.8596352
• Log P: 0.85963523
• Molar Refractivity: 38.3559 cm^3
• Polarizability: 13.751452 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/15mm

Safety Information

• Storage Warning: Corrosive; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 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%