2-chloro-1,3-oxazol-4-yl propanoate

• ChemBase ID: 296651
• Molecular Formular: C6H6ClNO3
• Molecular Mass: 175.56974
• Monoisotopic Mass: 175.00362074
• SMILES: CCC(=O)Oc1coc(n1)Cl
• Canonical SMILES: CCC(=O)Oc1coc(n1)Cl
• InChI: InChI=1S/C6H6ClNO3/c1-2-5(9)11-4-3-10-6(7)8-4/h3H,2H2,1H3
• InChIKey: KOUBXRNXLNRKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-oxazol-4-yl propanoate
• IUPAC Traditional name: 2-chloro-1,3-oxazol-4-yl propanoate
• Synonyms: 2-Chlorooxazole-4-carboxylic acid ethyl ester; Ethyl 2-chlorooxazole-4-carboxylate; 2-氯氧氮杂茂-4-羧酸乙酯

Database IDs

• CAS Number: 46081-18-9
• MDL Number: MFCD06660120
• PubChem SID: 180682182
• PubChem CID: 73995123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7314059
• LogD (pH = 7.4): 1.7314059
• Log P: 1.7314059
• Molar Refractivity: 37.8661 cm^3
• Polarizability: 14.816091 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-98°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%