methyl 2-(chloromethyl)-7-methoxy-1,3-benzoxazole-5-carboxylate

• ChemBase ID: 51252
• Molecular Formular: C11H10ClNO4
• Molecular Mass: 255.6544
• Monoisotopic Mass: 255.02983549
• SMILES: n1c2c(oc1CCl)c(cc(C(=O)OC)c2)OC
• Canonical SMILES: COc1cc(cc2c1oc(n2)CCl)C(=O)OC
• InChI: InChI=1S/C11H10ClNO4/c1-15-8-4-6(11(14)16-2)3-7-10(8)17-9(5-12)13-7/h3-4H,5H2,1-2H3
• InChIKey: ZSGJZVPUUJKLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)-7-methoxy-1,3-benzoxazole-5-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethyl)-7-methoxy-1,3-benzoxazole-5-carboxylate
• Synonyms: Methyl 2-(chloromethyl)-7-methoxy-1,3-benzoxazole-5-carboxylate

Database IDs

• MDL Number: MFCD16140299
• PubChem SID: 162056015
• PubChem CID: 50853216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8260795
• LogD (pH = 7.4): 1.8260796
• Log P: 1.8260796
• Molar Refractivity: 60.4055 cm^3
• Polarizability: 24.500998 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%