2-(6-chloropyridin-3-yl)-1,3-benzoxazole

• ChemBase ID: 43504
• Molecular Formular: C12H7ClN2O
• Molecular Mass: 230.64978
• Monoisotopic Mass: 230.02469053
• SMILES: c1(nc2c(o1)cccc2)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C12H7ClN2O/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H
• InChIKey: XJWQTNSNYCTDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(6-chloropyridin-3-yl)-1,3-benzoxazole
• Synonyms: 2-(6-Chloropyridin-3-yl)-1,3-benzoxazole; 2-(6-Chloro-3-pyridinyl)-1,3-benzoxazole

Database IDs

• CAS Number: 54628-03-4
• MDL Number: MFCD08689673
• PubChem SID: 162048267
• PubChem CID: 18526114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.951183
• LogD (pH = 7.4): 2.951185
• Log P: 2.951185
• Molar Refractivity: 71.5339 cm^3
• Polarizability: 25.142937 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177-179°C

Safety Information

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

Product Information

• Purity: >95%