ethyl 2-chloro-1,3-oxazole-5-carboxylate

• ChemBase ID: 75514
• Molecular Formular: C6H6ClNO3
• Molecular Mass: 175.56974
• Monoisotopic Mass: 175.00362074
• SMILES: n1c(Cl)oc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(o1)Cl
• InChI: InChI=1S/C6H6ClNO3/c1-2-10-5(9)4-3-8-6(7)11-4/h3H,2H2,1H3
• InChIKey: ZFLDTEIDAGWEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-1,3-oxazole-5-carboxylate
• Synonyms: Ethyl 2-chloro-1,3-oxazole-5-carboxylate 96%; ETHYL 2-CHLOROOXAZOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 862599-47-1
• MDL Number: MFCD09475866
• PubChem SID: 162040432
• PubChem CID: 26369855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1094376
• LogD (pH = 7.4): 1.1094376
• Log P: 1.1094376
• Molar Refractivity: 38.4447 cm^3
• Polarizability: 14.816004 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%