Description

1-Monochloropinacoline (CAS No. 13547-70-1), also known as 1-Chloro-3,3-dimethylbutan-2-one, is a highly specialized organic compound with the molecular formula C₆H₁₁ClO. This chlorinated ketone derivative is widely utilized in synthetic organic chemistry as a versatile building block for the preparation of pharmaceuticals, agrochemicals, and fine chemicals. Its unique structure, featuring a reactive chloro group adjacent to a carbonyl moiety, makes it an excellent electrophile for nucleophilic substitution reactions, Grignard reactions, and other key transformations. The compound is supplied as a clear to pale yellow liquid with a characteristic odor, and it is recommended to store under inert conditions to maintain stability. Suitable for research and industrial applications, 1-Monochloropinacoline is available in high purity grades (≥98%) with detailed technical specifications, including GC analysis and moisture content, provided upon request. Handle with care in a well-ventilated environment, using appropriate personal protective equipment (PPE).

Properties

• CAS Number: 13547-70-1
• Complexity: 91.2
• IUPAC Name: 1-chloro-3,3-dimethyl-butan-2-one
• InChI: InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
• InChI Key: ULSAJQMHTGKPIY-UHFFFAOYSA-N
• Exact Mass: 134.0498427
• Molecular Formula: C6H11ClO
• Molecular Weight: 134.60
• SMILES: CC(C)(C)C(=O)CCl
• Topological: 17.1
• Monoisotopic Mass: 134.0498427
• Synonyms: 1-Chloropinacolone, 1-Chloro-3,3-dimethylbutan-2-one, 1-Monochloropinacoline, 2-Butanone, 1-chloro-3,3-dimethyl-, Chlorpinakolin, alpha-Chloropinacolin, alpha-Chloropinacoline, UNII-Z6QD905NNW, EINECS 236-920-6, Z6QD905NNW, 1-Chloro-3,3-dimethyl-butan-2-one, DTXSID8027749, .ALPHA.-CHLOROPINACOLIN, DTXCID907749, ULSAJQMHTGKPIY-UHFFFAOYSA-, 3,3-DIMETHYL-2-OXOBUTYL CHLORIDE, monochloropinacolin, inchi=1/c6h11clo/c1-6(2,3)5(8)4-7/h4h2,1-3h3, ulsajqmhtgkpiy-uhfffaoysa-n, 13547-70-1, 1-Chloro-3,3-dimethyl-2-butanone, tert-Butyl chloromethyl ketone, 1-Chloropinacolin, Chloropinacoline, Chloromethyl tert-butyl ketone, .alpha.-Chloropinacolone, MFCD00035688, CAS-13547-70-1, chloropinacolone, alpha-Chloropinacolone, 1-Chloropinacolone, 95%, SCHEMBL204096, CHEMBL3185760, l-chloro-3,3-dimethyl-2-butanone, NAA54770, Tox21_202148, Tox21_303424, 2,2-dimethyl-4-chloro-butan-3-one, SBB006668, STL301688, AKOS000119575, FS-4078, NCGC00249176-01, NCGC00257363-01, NCGC00259697-01, DB-042290, NS00024389, ST51038200, EN300-20185, Q27295079, F0001-0460

Application

1-Monochloropinacoline serves as a critical intermediate in the synthesis of complex organic molecules, particularly in pharmaceutical and agrochemical research. It is employed in the preparation of heterocyclic compounds, such as pyrazoles and imidazoles, through reactions with hydrazines or amidines. The compound’s reactivity also enables its use in the construction of carbon-carbon bonds via alkylation or condensation reactions. Additionally, it finds utility in the development of specialty polymers and as a precursor for catalysts and ligands in asymmetric synthesis.

Safety and Hazards

GHS Hazard Statements

• H227: Combustible liquid [Warning Flammable liquids]
• H301: Toxic if swallowed [Danger Acute toxicity, oral]
• H311: Toxic in contact with skin [Danger Acute toxicity, dermal]
• H315: Causes skin irritation [Warning Skin corrosion/irritation]
• H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H330: Fatal if inhaled [Danger Acute toxicity, inhalation]
• H372: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]

Precautionary Statements

• P210, P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501

Hazard Classes and Categories

• Flammable liquids – Category 4
• Acute toxicity – Category 3
• Acute toxicity – Category 3
• Acute toxicity – Category 2
• Skin corrosion/irritation – Category 2
• Serious eye damage/eye irritation – Category 2
• Specific target organ toxicity – Repeated exposure – Category 1

If you are interested or have any questions, please contact us at support@atomfair.com

Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.