methyl 2-(chloromethyl)-1,3-benzoxazole-5-carboxylate

• ChemBase ID: 43697
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: n1c2c(oc1CCl)ccc(C(=O)OC)c2
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(o2)CCl
• InChI: InChI=1S/C10H8ClNO3/c1-14-10(13)6-2-3-8-7(4-6)12-9(5-11)15-8/h2-4H,5H2,1H3
• InChIKey: RQZPYCDYMVRMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)-1,3-benzoxazole-5-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethyl)-1,3-benzoxazole-5-carboxylate
• Synonyms: Methyl 2-(chloromethyl)-1,3-benzoxazole-5-carboxylate

Database IDs

• MDL Number: MFCD08689722
• PubChem SID: 162048460
• PubChem CID: 18526150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9837509
• LogD (pH = 7.4): 1.9837509
• Log P: 1.9837509
• Molar Refractivity: 53.9423 cm^3
• Polarizability: 21.948654 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 91 °C; 90-91°C

Safety Information

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

Product Information

• Purity: >95%