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1,1-Dichloropinacolin - ≥98.0%(GC), high purity , CAS No.22591-21-5

COA

Grade & Purity:

≥98%(GC)

Cas Number: 22591-21-5
Molecular Weight: 169.05
Beilstein Registry Number: 1(4)3313
MDL number: MFCD00069423
PubChem CID: 31432
PubChem SID: 488183176

In stock

Item Number

D135373

Grouped product items
SKU	Size	Availability	Price
D135373-5g	5g	3	$13.90
D135373-25g	25g	4	$53.90
D135373-100g	100g	3	$191.90
D135373-500g	500g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$861.90

View related series

ketone (798) Non heterocyclic block (8163)

Basic Description

Synonyms	BRN 1752918 \| XAA59121 \| SCHEMBL5773491 \| DTXSID8027822 \| UDWZXMQIEHAAQT-UHFFFAOYSA- \| W-107465 \| 1,1-Dichloropinacolone \| AKOS008996494 \| Dichloropinakolin \| Q27286911 \| CAS-22591-21-5 \| UNII-Q287GUL608 \| 1,1-Dichloropinacolin \| Dichloromethyl tert-butyl
Specifications & Purity	≥98%(GC)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Alpha-haloketones
        Level7 Alpha-chloroketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Alpha-haloketones
Direct Parent	Alpha-chloroketones
Alternative Parents	Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-chloroketone - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	488183176
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488183176
IUPAC Name	1,1-dichloro-3,3-dimethylbutan-2-one
INCHI	InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3
InChIKey	UDWZXMQIEHAAQT-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)C(Cl)Cl
Isomeric SMILES	CC(C)(C)C(=O)C(Cl)Cl
RTECS	EL7500000
Molecular Weight	169.05
Beilstein	1(4)3313
Reaxy-Rn	1752918
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752918&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

6 results found

Lot Number	Certificate Type	Date	Item
F2325435	Certificate of Analysis	Apr 09, 2025	D135373
J2217379	Certificate of Analysis	Aug 14, 2024	D135373
J2217397	Certificate of Analysis	Aug 14, 2024	D135373
J2217383	Certificate of Analysis	Aug 14, 2024	D135373
J2217390	Certificate of Analysis	Aug 14, 2024	D135373
D1718103	Certificate of Analysis	Aug 13, 2024	D135373

Chemical and Physical Properties

Boil Point(°C)	178 °C
Melt Point(°C)	50 °C
Molecular Weight	169.050 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	168.011 Da
Monoisotopic Mass	168.011 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	113.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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