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

• ChemBase ID: 51250
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: c1(c2c(nc(o2)CCl)cc(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C)cc2c1oc(n2)CCl
• InChI: InChI=1S/C11H10ClNO3/c1-6-3-7(11(14)15-2)10-8(4-6)13-9(5-12)16-10/h3-4H,5H2,1-2H3
• InChIKey: ZULWCYYJSLEOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140297
• PubChem SID: 162056013
• PubChem CID: 50853212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.497172
• LogD (pH = 7.4): 2.4971724
• Log P: 2.4971724
• Molar Refractivity: 58.9835 cm^3
• Polarizability: 23.708565 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%