methyl 2-(chloromethyl)-1,3-benzoxazole-6-carboxylate

• ChemBase ID: 43705
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: n1c(oc2c1ccc(C(=O)OC)c2)CCl
• Canonical SMILES: COC(=O)c1ccc2c(c1)oc(n2)CCl
• InChI: InChI=1S/C10H8ClNO3/c1-14-10(13)6-2-3-7-8(4-6)15-9(5-11)12-7/h2-4H,5H2,1H3
• InChIKey: LECWBXGOABFMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)-1,3-benzoxazole-6-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethyl)-1,3-benzoxazole-6-carboxylate
• Synonyms: Methyl 2-(chloromethyl)-1,3-benzoxazole-6-carboxylate

Database IDs

• MDL Number: MFCD08689726
• PubChem SID: 162048468
• PubChem CID: 18526155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9837508
• LogD (pH = 7.4): 1.9837509
• Log P: 1.9837509
• Molar Refractivity: 53.9423 cm^3
• Polarizability: 21.948479 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C; 52-54°C

Safety Information

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

Product Information

• Purity: >95%