3-Chloro-2-butanone

HCID 20026
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Basic information

CAS
4091-39-8
Standard SMILES
CC(=O)C(C)Cl
InChIKey
OIMRLHCSLQUXLL-UHFFFAOYSA-N
Molecular formula
C4H7ClO
Average molar mass
106.55 g/mol
Monoisotopic mass
106.01854252

Names & identifiers

Preferred name
3-Chloro-2-butanone
IUPAC
3-chlorobutan-2-one
English name
3-Chloro-2-butanone
Molecular formula
C4H7ClO
Molecular weight
106.55

Names & synonyms

3-CHLORO-2-BUTANONE4091-39-82-Butanone, 3-chloro-2-Chloro-3-butanoneEINECS 223-834-9DTXSID00863319EC 223-834-9RefChem:93390DTXCID40811955OIMRLHCSLQUXLL-UHFFFAOYSA-N3-Chlorobutan-2-one1-Acetyl-1-chloroethane
Show more names
3-CL-MEKchloro-mekChlorobutanoneoro-2-butanone2-Chlorobutanone3-Chlorbutan-2-on
3-Chlorobutanone1-Chloroethyl methyl ketoneMFCD000008653-chloro-butan-2-one2-Butanone, 3-chloro-, (+)-3-chloro-2-butanon3-chlorobutan-2-onSCHEMBL197640

Database identifiers

CAS
4091-39-8
PubChem CID
20026
DTXSID
DTXSID00863319
EC Number
223-834-9
Nikkaji
J97.981C

Properties

Computed structural properties

XLogP
1
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
6

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point
-60 °C · <-60°C
Boiling point
114 · 114-117 °C (lit.)
Density
1.055 g/mL · 1.055 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.421(lit.)
Flash point
70 °F · 70 °F
storage temp.
Flammables area

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 2-Butanone, 3-chloro-

Status: Active Update: 21-09-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16212

3-Chloro-2-butanone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
EL7062000
ridadr
UN 1224 3/PG 3
hs_code
29147090

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2-Butanone, 3-chloro-: ACTIVE
Applications · 3 items

Uses3-Chloro-2-butanone was used in production of chiral alcohols from acetophenone derivatives, β-ketoesters and N-Boc-3-pyrrolidinone by recombinant E. coli cells. It was used in the synthesis of carbene precursor, 3-aryl-4,5-dimethylthiazolium chloride.

Uses3-Chloro-2-butanone was used to study various carbonylic compounds as substrates for 4-hydroxyacetophenone monooxygenase from Pseudomonas fluorescens ACB.

General Description3-Chloro-2-butanone reacts with 1,4-dianion of acetophenone N-ethoxycarbonylhydrazone to yield pyrazoline derivatives.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Related reactions

81 records
New reaction record

Compound notes

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