tert-butyl hypochlorite

• ChemBase ID: 171478
• Molecular Formular: C4H9ClO
• Molecular Mass: 108.56666
• Monoisotopic Mass: 108.03419259
• SMILES: C(OCl)(C)(C)C
• Canonical SMILES: ClOC(C)(C)C
• InChI: InChI=1S/C4H9ClO/c1-4(2,3)6-5/h1-3H3
• InChIKey: IXZDIALLLMRYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl hypochlorite
• IUPAC Traditional name: t-butyl hypochlorite
• Synonyms: Hypochlorous Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl Hypochlorite; tert-Butyl Hypochlorite; Hypochlorous Acid tert-Butyl Ester

Database IDs

• CAS Number: 507-40-4
• PubChem SID: 164227388
• PubChem CID: 521297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7501143
• LogD (pH = 7.4): 1.7501143
• Log P: 1.7501143
• Molar Refractivity: 26.9888 cm^3
• Polarizability: 10.673906 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Yellow Solid