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

• ChemBase ID: 51084
• Molecular Formular: C5H4ClNO2
• Molecular Mass: 145.54376
• Monoisotopic Mass: 144.99305605
• SMILES: c1(onc(c1)C)C(=O)Cl
• Canonical SMILES: Cc1cc(on1)C(=O)Cl
• InChI: InChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)9-7-3/h2H,1H3
• InChIKey: VUBCNGCMOPTDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-oxazole-5-carbonyl chloride
• IUPAC Traditional name: 3-methyl-1,2-oxazole-5-carbonyl chloride
• Synonyms: 3-methylisoxazole-5-carbonyl chloride; 3-Methylisoxazole-5-carbonyl chloride 97%; 3-Methyl-5-isoxazolecarbonyl chloride; 5-Isoxazolecarbonyl chloride, 3-methyl- (9CI)

Database IDs

• CAS Number: 49783-72-4
• MDL Number: MFCD09817464
• PubChem SID: 162055847
• PubChem CID: 12905099

CALCULATED PROPERTIES

• Log P: 0.5800751
• Molar Refractivity: 33.0837 cm^3
• Polarizability: 12.023863 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.58007467
• LogD (pH = 7.4): 0.5800751

PROPERTIES

Physical Property

• Melting Point: 39-41°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%