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

• ChemBase ID: 43503
• Molecular Formular: C12H7ClN2O
• Molecular Mass: 230.64978
• Monoisotopic Mass: 230.02469053
• SMILES: c1(nc2c(o1)cccc2)c1c(nccc1)Cl
• Canonical SMILES: Clc1ncccc1c1nc2c(o1)cccc2
• InChI: InChI=1S/C12H7ClN2O/c13-11-8(4-3-7-14-11)12-15-9-5-1-2-6-10(9)16-12/h1-7H
• InChIKey: SBLUXUVHGSORRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08689672
• PubChem SID: 162048266
• PubChem CID: 12162183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9511828
• LogD (pH = 7.4): 2.951185
• Log P: 2.951185
• Molar Refractivity: 71.5339 cm^3
• Polarizability: 25.159515 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95 °C; 94-95°C

Safety Information

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

Product Information

• Purity: >95%