2,6-dichloro-1,3-benzoxazole

• ChemBase ID: 88851
• Molecular Formular: C7H3Cl2NO
• Molecular Mass: 188.01082
• Monoisotopic Mass: 186.95916908
• SMILES: n1c(oc2c1ccc(c2)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)oc(n2)Cl
• InChI: InChI=1S/C7H3Cl2NO/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
• InChIKey: LVVQTPZQNHQLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-1,3-benzoxazole
• IUPAC Traditional name: 2,6-dichloro-1,3-benzoxazole
• Synonyms: 2,6-Dichloro-1,3-benzoxazole 98+%; 2,6-Dichlorobenzoxazole

Database IDs

• CAS Number: 3621-82-7
• MDL Number: MFCD07368635
• PubChem SID: 162075749
• PubChem CID: 77175

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: 17.74849 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%; 98%