2-(2,3-Dichloro-4-(1-oxobutyl)phenoxy)acetic acid

HCID 71036CAS 1217-67-0
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCC(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey
FQAYODYTZPXLRH-UHFFFAOYSA-N
Molecular formula
C12H12Cl2O4
Average molar mass
291.12 g/mol
Monoisotopic mass
290.01126422

Names & identifiers

Preferred name
2-(2,3-Dichloro-4-(1-oxobutyl)phenoxy)acetic acid
IUPAC
2-(4-butanoyl-2,3-dichlorophenoxy)acetic acid
English name
4-Butyryl-2,3-dichlorophenoxyaceticacid
Molecular formula
C12H12Cl2O4
Molecular weight
291.13

Names & synonyms

1217-67-0Acetic acid, (2,3-dichloro-4-(1-oxobutyl)phenoxy)-7NVU96PZ4QDTXSID601533442-(2,3-Dichloro-4-(1-oxobutyl)phenoxy)acetic acid2-[2,3-dichloro-4-(1-oxobutyl)phenoxy]Acetic acidAcetic acid, [2,3-dichloro-4-(1-oxobutyl)phenoxy]-RefChem:1060725DTXCID8075835601-806-02-(4-butanoyl-2,3-dichlorophenoxy)acetic acidEtacrynic Acid EP Impurity A
Show more names
USP related Substance AEthacrynic Acid Related Compound AEthacrynic Acid USP Related Compound A4-Butyryl-2,3-dichlorophenoxyaceticacid2-(4-Butyryl-2,3-dichlorophenoxy)acetic acidacetic acid
4-Butyryl-2,3-dichlorophenoxyacetic acid(2,3-Dichloro-4-butyrylphenoxy)acetic Acid(4-Butanoyl-2,3-dichlorophenoxy)acetic acidAcetic acid, 2-[2,3-dichloro-4-(1-oxobutyl)phenoxy]-BRN 1914291(2,3-Dichloro-4-(1-oxobutyl)phenoxy)acetic acidACETIC ACID, 2-(2,3-DICHLORO-4-(1-OXOBUTYL)PHENOXY)-UNII-7NVU96PZ4Q

Database identifiers

CAS
1217-67-0
PubChem CID
71036
DTXSID
DTXSID60153344
UNII
7NVU96PZ4Q
EC Number
601-806-0

Properties

Computed structural properties

XLogP
3.3
Topological polar surface area
63.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
6
Heavy atoms
18

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
110.5 · 110.5-111.5℃
Boiling point
442.4 · 442.4±45.0 °C(Predicted)
Density
1.366 · 1.366±0.06 g/cm3(Predicted)
storage temp.
Refrigerator
solubility
DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form
Solid

Safety & regulation

Safety data

wgk
WGK 3
Signal word
Warning
Symbol(GHS)
GHS07
Storage Class
11 - Combustible Solids
Hazard statements
H302-H319
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2

Chemistry & industry

Applications · 1 item

Uses(2,3-Dichloro-4-butyrylphenoxy)acetic Acid is a impurity of Ethacrynic acid (E676000), which is a diuretic used to treat high blood pressure and swelling caused by congestive heart failure, liver failure and kidney failure. (2,3-Dichloro-4-butyrylphenoxy)acetic Acid is also used pharmaceutically and in agriculture.

Upstream & downstream products

Downstream products

Suppliers14 total

南京望知星医药科技有限公司18569809817 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
梯尔希（南京）药物研发有限公司18012923235 · [email protected]

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