methyl 2-chloro-1,3-benzoxazole-4-carboxylate

• ChemBase ID: 288780
• Molecular Formular: C9H6ClNO3
• Molecular Mass: 211.60184
• Monoisotopic Mass: 211.00362074
• SMILES: O=C(c1c2nc(Cl)oc2ccc1)OC
• Canonical SMILES: COC(=O)c1cccc2c1nc(o2)Cl
• InChI: InChI=1S/C9H6ClNO3/c1-13-8(12)5-3-2-4-6-7(5)11-9(10)14-6/h2-4H,1H3
• InChIKey: QXOMDXKTDOJUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-1,3-benzoxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-chloro-1,3-benzoxazole-4-carboxylate
• Synonyms: Methyl 2-chlorobenzo[d]oxazole-4-carboxylate

Database IDs

• CAS Number: 1007112-35-7
• PubChem SID: 180674311
• PubChem CID: 56924368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2373567
• LogD (pH = 7.4): 2.2373567
• Log P: 2.2373567
• Molar Refractivity: 49.7743 cm^3
• Polarizability: 20.32268 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%