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

• ChemBase ID: 43365
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: n1c(oc2c1cc(CC(=O)OC)cc2)CCl
• Canonical SMILES: COC(=O)Cc1ccc2c(c1)nc(o2)CCl
• InChI: InChI=1S/C11H10ClNO3/c1-15-11(14)5-7-2-3-9-8(4-7)13-10(6-12)16-9/h2-4H,5-6H2,1H3
• InChIKey: NGJVPZGICVCQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(chloromethyl)-1,3-benzoxazol-5-yl]acetate
• IUPAC Traditional name: methyl 2-[2-(chloromethyl)-1,3-benzoxazol-5-yl]acetate
• Synonyms: methyl 2-[2-(chloromethyl)-1,3-benzoxazol-5-yl]acetate; Methyl [2-(chloromethyl)-1,3-benzoxazol-5-yl]acetate; Methyl 2-[2-(chloromethyl)-1,3-benzoxazol-5-yl]-acetate

Database IDs

• CAS Number: 924869-02-3
• MDL Number: MFCD08444008
• PubChem SID: 162048128
• PubChem CID: 18526102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.763916
• LogD (pH = 7.4): 1.7639163
• Log P: 1.7639163
• Molar Refractivity: 57.9937 cm^3
• Polarizability: 23.798916 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 64 °C; 61-64°C

Safety Information

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

Product Information

• Purity: >95%