[2-(chloromethyl)-1,3-benzoxazol-5-yl]methyl acetate

• ChemBase ID: 51047
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: n1c(oc2c1cc(COC(=O)C)cc2)CCl
• Canonical SMILES: ClCc1oc2c(n1)cc(cc2)COC(=O)C
• InChI: InChI=1S/C11H10ClNO3/c1-7(14)15-6-8-2-3-10-9(4-8)13-11(5-12)16-10/h2-4H,5-6H2,1H3
• InChIKey: FJNOZCZSXVOKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(chloromethyl)-1,3-benzoxazol-5-yl]methyl acetate
• IUPAC Traditional name: [2-(chloromethyl)-1,3-benzoxazol-5-yl]methyl acetate
• Synonyms: [2-(chloromethyl)-1,3-benzoxazol-5-yl]methyl acetate; 5-[(Acetoxy)methyl]-2-(chloromethyl)-1,3-benzoxazole; [2-(Chloromethyl)-1,3-benzoxazol-5-yl]methyl acetate 95+%; [2-(Chloromethyl)-1,3-benzoxazol-5-yl]-methyl acetate

Database IDs

• CAS Number: 1221791-61-2
• MDL Number: MFCD14584775
• PubChem SID: 162055810
• PubChem CID: 49757496

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.6540493
• LogD (pH = 7.4): 1.6540496
• Log P: 1.6540496
• Molar Refractivity: 57.8844 cm^3
• Polarizability: 23.796618 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

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

Product Information

• Purity: >95%