1,2-oxazole-5-carbonyl chloride

• ChemBase ID: 85147
• Molecular Formular: C4H2ClNO2
• Molecular Mass: 131.51718
• Monoisotopic Mass: 130.97740599
• SMILES: n1ccc(o1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccno1
• InChI: InChI=1S/C4H2ClNO2/c5-4(7)3-1-2-6-8-3/h1-2H
• InChIKey: NASLINFISOTVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-5-carbonyl chloride
• IUPAC Traditional name: 1,2-oxazole-5-carbonyl chloride
• Synonyms: isoxazole-5-carbonyl chloride; Isoxazole-5-carbonyl chloride 97%; Isoxazole-5-carbonyl chloride; 异噁唑-5-甲酰氯; 异恶唑-5-甲酰氯

Database IDs

• CAS Number: 62348-13-4
• EC Number: 000-000-0
• MDL Number: MFCD00067868
• Beilstein Number: 4375023
• PubChem SID: 162072263; 24882763
• PubChem CID: 2736707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44870487
• LogD (pH = 7.4): 0.4487049
• Log P: 0.4487049
• Molar Refractivity: 28.4922 cm^3
• Polarizability: 10.299911 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167-168 °C(lit.); 167-168°C; 85°C/30mm
• Density: 1.362 g/mL at 25 °C(lit.); 1.362^2^5
• Refractive Index: 1.4990; n20/D 1.4980(lit.)

Safety Information

• Storage Warning: Harmful/Corrosive/Moisture Sensitive/Store under Nitrogen; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 90%; 97%
• Empirical Formula (Hill Notation): C4H2ClNO2

DETAILS

Sigma Aldrich - 636231

Packaging
1, 5 g in glass bottle