3,6-dichloro-1,2-benzoxazole

• ChemBase ID: 289216
• Molecular Formular: C7H3Cl2NO
• Molecular Mass: 188.01082
• Monoisotopic Mass: 186.95916908
• SMILES: Clc1noc2c1ccc(Cl)c2
• Canonical SMILES: Clc1ccc2c(c1)onc2Cl
• InChI: InChI=1S/C7H3Cl2NO/c8-4-1-2-5-6(3-4)11-10-7(5)9/h1-3H
• InChIKey: POPXRBHETNDMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-1,2-benzoxazole
• IUPAC Traditional name: 3,6-dichloro-1,2-benzoxazole
• Synonyms: 3,6-Dichlorobenzo[d]isoxazole; 3,6-DICHLORO-1,2-BENZISOXAZOLE

Database IDs

• CAS Number: 16263-54-0
• MDL Number: MFCD06659626
• PubChem SID: 180674747
• PubChem CID: 13568449

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7849357
• LogD (pH = 7.4): 2.7849357
• Log P: 2.7849357
• Molar Refractivity: 44.4986 cm^3
• Polarizability: 17.700768 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%