ethyl 2-(5-chloro-1,3-benzoxazol-2-yl)acetate

• ChemBase ID: 54715
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: c1(nc2c(o1)ccc(c2)Cl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C11H10ClNO3/c1-2-15-11(14)6-10-13-8-5-7(12)3-4-9(8)16-10/h3-5H,2,6H2,1H3
• InChIKey: LIDLQLJDBGDIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-chloro-1,3-benzoxazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-chloro-1,3-benzoxazol-2-yl)acetate
• Synonyms: (5-Chloro-1,3-benzoxazol-2-yl)acetic acid ethyl ester; 5-Chloro-2-(2-ethoxy-2-oxoethyl)-1,3-benzoxazole; Ethyl (5-chloro-1,3-benzoxazol-2-yl)acetate; Ethyl 2-(5-chloro-1,3-benzoxazol-2-yl)acetate

Database IDs

• CAS Number: 138420-09-4
• MDL Number: MFCD04210543
• PubChem SID: 162059478
• PubChem CID: 894114

CALCULATED PROPERTIES

• Acid pKa: 18.757803
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.441905
• LogD (pH = 7.4): 2.4419053
• Log P: 2.4419053
• Molar Refractivity: 57.8304 cm^3
• Polarizability: 23.850874 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 92 °C; 91-92°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%