2-Acetoxyisobutyroyl chloride

HCID 123496
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Basic information

CAS
40635-66-3
Standard SMILES
CC(=O)OC(C)(C)C(=O)Cl
InChIKey
RBTCRFLJLUNCLL-UHFFFAOYSA-N
Molecular formula
C6H9ClO3
Average molar mass
164.59 g/mol
Monoisotopic mass
164.02402183

Names & identifiers

Preferred name
2-Acetoxyisobutyroyl chloride
IUPAC
(1-chloro-2-methyl-1-oxopropan-2-yl) acetate
English name
1-Chlorocarbonyl-1-methylethyl acetate
Molecular formula
C6H9ClO3
Molecular weight
164.59

Names & synonyms

40635-66-3Propanoyl chloride, 2-(acetyloxy)-2-methyl-2-Acetoxyisobutyroyl chlorideEINECS 255-016-2DTXSID80193641RefChem:462800DTXCID20116132255-016-22-Acetoxyisobutyryl chloride1-Chloro-2-methyl-1-oxopropan-2-yl acetate1-Chlorocarbonyl-1-methylethyl acetate2-Acetoxy-2-methylpropionyl chloride
Show more names
SKL12991-Chlorocarbonyl-1-m2-acetyl chloride oxy iso2-acetoxyisobutyl chloride2-ACETOXYLISOBUTYRYL BROMIDE2-Acetoxyisobutyryl Chloride >ALPHA-ACETOXY-ISOBUTYRYL CHLORIDE
MFCD00000708(1-chloro-2-methyl-1-oxopropan-2-yl) acetate2-Chloro-1,1-dimethyl-2-oxoethyl acetate2-(Acetyloxy)-2-methylpropanoyl chloride2-Acetoxy-2-methylpropanoyl chloride(2-Chloro-1,1-dimethyl-2-oxo-ethyl) acetateJC10158SCHEMBL18253

Database identifiers

CAS
40635-66-3
PubChem CID
123496
DTXSID
DTXSID80193641
EC Number
255-016-2
Nikkaji
J89.371D

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
43.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
10

Physicochemical properties

Boiling point
55 · 55-56 °C/6 mmHg (lit.)
Density
1.136 g/mL · 1.136 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.428(lit.)
Flash point
155 °F · 155 °F
storage temp.
2 · Inert atmosphere,2-8°C
solubility
Acetonitrile (Slightly), Chloroform (Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, 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.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

F
10-21
PPE
Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk
3
ridadr
UN 3265 8/PG 2
hs_code
29189990
risk_code
14-34

Chemistry & industry

Applications

Uses1-Chlorocarbonyl-1-methylethyl acetate was used in preparation of α,γ-dichloro alditols.

General DescriptionReaction of 1-chlorocarbonyl-1-methylethyl acetate with 1-aryl ethylene glycols to yield trans chlorohydrin acetates was reported.

Preparation methods

Preparation1-Chlorocarbonyl-1-methylethyl acetate can be prepared by the acylation of 2-hydroxyisobutyric acid (Acetyl Chloride, Acetic Acid) followed by reaction with Thionyl Chloride.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海策嵘生物科技有限公司[email protected]

Related reactions

95 records
New reaction record

Compound notes

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