Tert-Butyl hypochlorite
Basic information
- CAS
507-40-4- Standard SMILES
CC(C)(C)OCl- InChIKey
IXZDIALLLMRYOU-UHFFFAOYSA-N- Molecular formula
- C4H9ClO
- Average molar mass
- 108.57 g/mol
- Monoisotopic mass
- 108.03419259
Overview
Tert-butyl hypochlorite appears as a slightly yellowish liquid with a pungent odor. Water insoluble. Corrosive to the skin, eyes, and mucous membranes.
Names & identifiers
- Preferred name
- Tert-Butyl hypochlorite
- IUPAC
- tert-butyl hypochlorite
- English name
- tert-Butyl Hypochlorite
- Molecular formula
- C4H9ClO
- Molecular weight
- 108.57
Names & synonyms
tert-BUTYL HYPOCHLORITEHypochlorous acid, 1,1-dimethylethyl esterUNII-LS2JTI16JZLS2JTI16JZEINECS 208-072-7DTXSID3074941TERT-BUTYL HYPOCHLORITE [MI]1,1-Dimethylethyl HypochloriteRefChem:188203DTXCID1040900HYPOCHLOROUS ACID, TERT-BUTYL ESTER208-072-7
Show more names
HypochLtert-C4H9OCltert-Butoxy chlorideorous Acid tert-ButyLtert-ButylHypochlorite>2-chlorosyl-2-methylpropane
507-40-4Hypochlorous Acid tert-Butyl Estert-Butyl hypochloritetert-butylhypochloritet-butoxy chlorot-butoxychloridetBuOClt-butyloxychloride
Database identifiers
- CAS
507-40-4- PubChem CID
- 521297
- DTXSID
DTXSID3074941- UNII
- LS2JTI16JZ
- EC Number
- 208-072-7
- Nikkaji
- J9.573G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 37.3
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physical DescriptionTert-butyl hypochlorite appears as a slightly yellowish liquid with a pungent odor. Water insoluble. Corrosive to the skin, eyes, and mucous membranes.
Physicochemical properties
- Boiling point
- 79.6 ℃ · 79.6℃ (750 Torr)
- Density
- 0.96 · 0.96
- refractive index
- 1.401 · 1.4010-1.4050
- storage temp.
- Refrigerator
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Oil
- color
- Pale Yellow to Yellow
- Merck
- 14 · 14,1571
- Stability
- 10 C · Unstable. Light-sensitive. Highly flammable. Incompatible with strong oxidizing agents. Keep refrigerated below 10 C.
- InChI
- InChI=1S/C4H9ClO/c1-4(2,3)6-5/h1-3H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P220, P222, P231, P233, P240, P241, P242, P243, P260, P264, P271, P280, P283, P284, P301+P330+P331, P302+P335+P334, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P306+P360, P316, P321, P342+P316, P363, P370+P378, P371+P380+P375, P403, P403+P235, P405, P420, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Hypochlorous acid, 1,1-dimethylethyl ester
Status: Active Update: 14-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27424
DOT LabelSpontaneously Combustible Corrosive
Fire Hazards
Excerpt from ERG Guide 135 [Substances - Spontaneously Combustible]:
· Flammable/combustible material.
Health Hazards
Excerpt from ERG Guide 135 [Substances - Spontaneously Combustible]:
· Fire will produce irritating, corrosive and/or toxic gases.
DOT ID and Guide3255 135
Reactive GroupOxidizing Agents, Strong
Reactivity AlertsStrong Oxidizing Agent
Reactivity Profile
Chemistry & industry
Applications
UsesHypochlorous Acid tert-Butyl Ester_x000D__x000D_DISCONTINUED (cas# 507-40-4) is a compound useful in organic synthesis.
UsesDehydration of alcohols; N- and C-chlorinations.
General DescriptionA slightly yellowish liquid with a pungent odor. Water insoluble. Flash point near 0°F. Corrosive to the skin, eyes, and mucous membranes.
Upstream & downstream products
Downstream products
Related reactions
439 records
Compound notes
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