tert-butyl hypochlorite

C4H9ClO — CID 521297

IUPACtert-butyl hypochlorite
SMILESCC(C)(C)OCl
InChIInChI=1S/C4H9ClO/c1-4(2,3)6-5/h1-3H3
InChIKeyIXZDIALLLMRYOU-UHFFFAOYSA-N
MW108.57 g/mol
LogP1.96
Rot. Bonds

About tert-butyl hypochlorite

tert-butyl hypochlorite (PubChem CID 521297) has the molecular formula C4H9ClO and a molecular weight of 108.57 g/mol. Its IUPAC name is tert-butyl hypochlorite.

Molecular Properties

Compound Nametert-butyl hypochlorite
PubChem CID521297
Molecular FormulaC4H9ClO
Molecular Weight108.57 g/mol
Exact Mass108.03
IUPAC Nametert-butyl hypochlorite
SMILESCC(C)(C)OCl
InChIInChI=1S/C4H9ClO/c1-4(2,3)6-5/h1-3H3
InChIKeyIXZDIALLLMRYOU-UHFFFAOYSA-N
XLogP1.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.57
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Potassium tert-butoxide
CID 23665647
2-Propanol, 2-methyl-, lithium salt (1:1)
CID 23664764
Sodium t-butoxide
CID 23676156
2-Methylpropan-2-olate
CID 4574913
tert-Butoxy
CID 3080593
t-Butyl hypofluorite
CID 20975703
Rubidium 2-methylpropan-2-olate
CID 23673103
Cesium 2-methylpropan-2-olate
CID 23682183
2-Methylbutan-2-olate
CID 5086053
Tert-butyl hypoiodite
CID 12253183
tert-Butyl hypobromite
CID 12654691
2-Methylbutan-2-yl hypochlorite
CID 19883792

Frequently Asked Questions

What is the IUPAC name of tert-butyl hypochlorite?
The IUPAC name of tert-butyl hypochlorite (CID 521297) is tert-butyl hypochlorite.
What is the SMILES notation for tert-butyl hypochlorite?
The canonical SMILES for tert-butyl hypochlorite is CC(C)(C)OCl.
What is the InChIKey of tert-butyl hypochlorite?
The InChIKey is IXZDIALLLMRYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO/c1-4(2,3)6-5/h1-3H3.
What are the key properties of tert-butyl hypochlorite?
tert-butyl hypochlorite has a molecular weight of 108.57 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl hypochlorite is sourced from PubChem (CID 521297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).