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

• ChemBase ID: 19200
• Molecular Formular: C5H6ClNO3S
• Molecular Mass: 195.62404
• Monoisotopic Mass: 194.97569174
• SMILES: S(=O)(=O)(c1c(onc1C)C)Cl
• Canonical SMILES: Cc1onc(c1S(=O)(=O)Cl)C
• InChI: InChI=1S/C5H6ClNO3S/c1-3-5(11(6,8)9)4(2)10-7-3/h1-2H3
• InChIKey: GZLPFEYTAAXJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2-oxazole-4-sulfonyl chloride
• IUPAC Traditional name: dimethyl-1,2-oxazole-4-sulfonyl chloride
• Synonyms: 3,5-dimethylisoxazole-4-sulfonyl chloride; 3,5-Dimethylisoxazole-4-sulfonyl chloride; 3,5-Dimethyl-isoxazole-4-sulfonyl chloride; 3,5-Dimethylisoxazole-4-sulphonyl chloride; 3,5-DiMethylisoxazole-4-sulfonylchloride; 3,5-二甲基异噁唑-4-磺酰(基)氯

Database IDs

• CAS Number: 80466-79-1; 141699-55-0
• MDL Number: MFCD00052554
• PubChem SID: 160982507
• PubChem CID: 2736319

CALCULATED PROPERTIES

• Polarizability: 16.138266 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6150238
• LogD (pH = 7.4): 0.6150257
• Log P: 0.61502576
• Molar Refractivity: 41.4354 cm^3

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C; 37-40°C
• Partition Coefficient: 1.2
• Hydrophobicity(logP): -1.313

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3096
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• 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%; 95+%; 97%; 98%