5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride

• ChemBase ID: 80464
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: n1c(c2ccccc2)c(c(o1)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: HXEVQMXCHCDPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride
• Synonyms: 5-Methyl-3-phenylisoxazole-4-carbonyl chloride; 5-Methyl-3-phenylisoxazole-4-carbonyl chloride; 5-甲基-3-苯基异噁唑-4-甲酰氯

Database IDs

• CAS Number: 16883-16-2
• EC Number: 240-915-4
• MDL Number: MFCD00052205
• PubChem SID: 162067584
• PubChem CID: 85624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.76134
• LogD (pH = 7.4): 2.7613409
• Log P: 2.7613409
• Molar Refractivity: 58.5286 cm^3
• Polarizability: 22.783094 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-25°C
• Flash Point: >100°C

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 是
• 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: 90%; 98%; 99%