Ethyl 4,4,4-trichloro-3-oxobutyrate

HCID 77294CAS 3702-98-5
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOC(=O)CC(=O)C(Cl)(Cl)Cl
InChIKey
XGIRWPYENXRJMZ-UHFFFAOYSA-N
Molecular formula
C6H7Cl3O3
Average molar mass
233.5 g/mol
Monoisotopic mass
231.94607712

Names & identifiers

Preferred name
Ethyl 4,4,4-trichloro-3-oxobutyrate
IUPAC
ethyl 4,4,4-trichloro-3-oxobutanoate
English name
4,4,4-Trichloroacetoacetic acid ethyl ester
Molecular formula
C6H7Cl3O3
Molecular weight
233.48

Names & synonyms

3702-98-5Ethyl 4,4,4-trichloro-3-oxobutyrateButanoic acid, 4,4,4-trichloro-3-oxo-, ethyl esterEINECS 223-041-8DTXSID90190520RefChem:595090DTXCID30113011223-041-8Ethyl 4,4,4-trichloroacetoacetateEthyl 4,4,4-trichloro-3-oxobutanoate4,4,4-Trichloroacetoacetic Acid Ethyl EsterMFCD00043329
Show more names
ethyl 4,4,4-trichloro-3-oxo-butanoate4,4,4-Trichloro-3-oxobutyric acid ethyl ester4,4,4-Trichloro-3-oxobutanoic acid ethyl ester3-Oxo-4,4,4-trichlorobutanoic acid ethyl ester4,4,4-trichloro-3-keto-butyric acid ethyl ester
Ethyl4,4,4-trichloro-3-oxobutanoate4,4,4-trichloro-3-oxo-butyric acid ethyl esterC6H7Cl3O34,4,4-Trichloroacetic acid ethyl esterSCHEMBL4308487XGIRWPYENXRJMZ-UHFFFAOYSA-AKOS022439483FE60063

Database identifiers

CAS
3702-98-5
PubChem CID
77294
DTXSID
DTXSID90190520
EC Number
223-041-8
Nikkaji
J205.621F

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
43.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
12

Physicochemical properties

Melting point
126 · 126-127.5 °C(Solv: ligroine (8032-32-4))
Boiling point
224 · 224-226 °C (lit.)
Density
1.389 g/mL · 1.389 g/mL at 20 °C (lit.)
refractive index
20 · n20/D 1.470
pka
7.95 · 7.95±0.46(Predicted)
form
clear liquid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
Eyeshields, Gloves
wgk
3
hs_code
2918.30.9000
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
23-24/25

Chemistry & industry

Applications

UsesEthyl 4,4,4-Trichloro-3-oxobutanoate is a reagent used in the sunthesis of heterocyclic compounds.

Upstream & downstream products

Suppliers30 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

4 records
New reaction record

Linked notes

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