5-(chloromethyl)-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 144479
• Molecular Formular: C5H4ClNO3
• Molecular Mass: 161.54316
• Monoisotopic Mass: 160.98797067
• SMILES: c1c(c(on1)CCl)C(=O)O
• Canonical SMILES: ClCc1oncc1C(=O)O
• InChI: InChI=1S/C5H4ClNO3/c6-1-4-3(5(8)9)2-7-10-4/h2H,1H2,(H,8,9)
• InChIKey: IENDPQHJPZEULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(chloromethyl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-(Chloromethyl)isoxazole-4-carboxylic acid; 5-(氯甲基)异噁唑-4-羧酸

Database IDs

• CAS Number: 870704-27-1
• MDL Number: MFCD07357431
• PubChem SID: 162238694; 24883352
• PubChem CID: 16217814

CALCULATED PROPERTIES

• Acid pKa: 4.1145363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.897262
• LogD (pH = 7.4): -2.5871289
• Log P: 0.50261736
• Molar Refractivity: 34.5006 cm^3
• Polarizability: 12.6143055 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-97 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43
• Safety Statements: 26-36-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4ClNO3

DETAILS

Sigma Aldrich - 644765

Packaging
1, 5 g in glass bottle