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

• ChemBase ID: 33149
• Molecular Formular: C8H5Cl2NO
• Molecular Mass: 202.0374
• Monoisotopic Mass: 200.97481915
• SMILES: n1c(oc2c1ccc(c2)Cl)CCl
• Canonical SMILES: ClCc1nc2c(o1)cc(cc2)Cl
• InChI: InChI=1S/C8H5Cl2NO/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,4H2
• InChIKey: LWFVLQNVCIBMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(chloromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 6-chloro-2-(chloromethyl)-1,3-benzoxazole
• Synonyms: 6-Chloro-2-(chloromethyl)-1,3-benzoxazole

Database IDs

• CAS Number: 202396-52-9
• MDL Number: MFCD09261477
• PubChem SID: 160996456
• PubChem CID: 16767389

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: 19.38227 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%