5-tert-butyl-2-(chloromethyl)-1,3-benzoxazole

• ChemBase ID: 33266
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: n1c2c(oc1CCl)ccc(c2)C(C)(C)C
• Canonical SMILES: ClCc1oc2c(n1)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C12H14ClNO/c1-12(2,3)8-4-5-10-9(6-8)14-11(7-13)15-10/h4-6H,7H2,1-3H3
• InChIKey: ISCZMFMELFUQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-(chloromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-tert-butyl-2-(chloromethyl)-1,3-benzoxazole
• Synonyms: 5-(Tert-butyl)-2-(chloromethyl)-1,3-benzoxazole

Database IDs

• CAS Number: 1119449-45-4
• MDL Number: MFCD07366538
• PubChem SID: 160996573
• PubChem CID: 2763600

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5253294
• LogD (pH = 7.4): 3.5253303
• Log P: 3.5253303
• Molar Refractivity: 60.5829 cm^3
• Polarizability: 24.765453 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102 °C @ 0.1 mBar

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%