2,5-dichloro-1,3-benzoxazole

• ChemBase ID: 33403
• Molecular Formular: C7H3Cl2NO
• Molecular Mass: 188.01082
• Monoisotopic Mass: 186.95916908
• SMILES: n1c(oc2c1cc(cc2)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)Cl
• InChI: InChI=1S/C7H3Cl2NO/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H
• InChIKey: JOXBFDPBVQGJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-1,3-benzoxazole
• IUPAC Traditional name: 2,5-dichloro-1,3-benzoxazole
• Synonyms: 2,5-Dichlorobenzooxazole; 2,5-Dichloro-1,3-benzoxazole

Database IDs

• CAS Number: 3621-81-6
• MDL Number: MFCD09264312
• PubChem SID: 160996710
• PubChem CID: 10397578

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8379245
• LogD (pH = 7.4): 2.8379245
• Log P: 2.8379245
• Molar Refractivity: 42.5538 cm^3
• Polarizability: 17.74789 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%