3-chloro-7-methyl-1,2-benzoxazole

• ChemBase ID: 292386
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: Cc1cccc2c1onc2Cl
• Canonical SMILES: Cc1cccc2c1onc2Cl
• InChI: InChI=1S/C8H6ClNO/c1-5-3-2-4-6-7(5)11-10-8(6)9/h2-4H,1H3
• InChIKey: JJDNTIJMCMIVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-7-methyl-1,2-benzoxazole
• IUPAC Traditional name: 3-chloro-7-methyl-1,2-benzoxazole
• Synonyms: 3-Chloro-7-methylbenzo[d]isoxazole

Database IDs

• CAS Number: 128520-86-5
• PubChem SID: 180677917
• PubChem CID: 15057448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6943123
• LogD (pH = 7.4): 2.6943123
• Log P: 2.6943123
• Molar Refractivity: 44.735 cm^3
• Polarizability: 17.554884 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%