5-chloro-2-(chloromethyl)-1,3-benzoxazole

• ChemBase ID: 33262
• Molecular Formular: C8H5Cl2NO
• Molecular Mass: 202.0374
• Monoisotopic Mass: 200.97481915
• SMILES: n1c2c(oc1CCl)ccc(c2)Cl
• Canonical SMILES: ClCc1nc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C8H5Cl2NO/c9-4-8-11-6-3-5(10)1-2-7(6)12-8/h1-3H,4H2
• InChIKey: SMGVJNOYBXYDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(chloromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-chloro-2-(chloromethyl)-1,3-benzoxazole
• Synonyms: 5-Chloro-2-(chloromethyl)-1,3-benzoxazole

Database IDs

• CAS Number: 63842-22-8
• MDL Number: MFCD05663796
• PubChem SID: 160996569
• PubChem CID: 401571

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5843184
• LogD (pH = 7.4): 2.5843186
• Log P: 2.5843186
• Molar Refractivity: 46.7218 cm^3
• Polarizability: 19.381653 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 55 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%