Ethyl 3-(2-fluorophenyl)-3-oxopropanoate

HCID 296342CAS 1479-24-9

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)CC(=O)c1ccccc1F
InChIKey: YMUNUVJSNWUWDA-UHFFFAOYSA-N
Molecular formula: C11H11FO3
Average molar mass: 210.2 g/mol
Monoisotopic mass: 210.06922243

Names & identifiers

Preferred name: Ethyl 3-(2-fluorophenyl)-3-oxopropanoate
IUPAC: ethyl 3-(2-fluorophenyl)-3-oxopropanoate
English name: 3-(2-Fluoro-phenyl)-3-oxo-propionic acid ethyl ester
Molecular formula: C11H11FO3
Molecular weight: 210.2

Names & synonyms

1479-24-9ethyl 3-(2-fluorophenyl)-3-oxopropanoateDTXSID40304594RefChem:1084839DTXCID10255726Ethyl 3-(2-fluorophenyl)-3-oxo-propionateEthyl (2-fluorobenzoyl)acetateMFCD000003213-(2-fluorophenyl)-3-oxopropionic acid ethyl esterBenzenepropanoic acid, 2-fluoro-beta-oxo-, ethyl ester(2-Fluorobenzoyl)acetic Acid Ethyl Esterethyl 3-(2-fluorophenyl)-3-oxopropionate

Show more names

RMA-126NSC 166423Ethyl(2-Fluorobenzoyl)acetate>2-Fluorobenzoylacetic acid ethyl ester2-[(2-fluorophenyl)-oxomethyl]butanoateEthyl 3-oxo-3-(2-fluorophenyl)propionateEthyl (2-fluorobenzoyl)acetate technical grade

ethyl 3-(2-fluorophenyl)-3-oxo-propanoate3-(2-Fluoro-Phenyl)-3-Oxo-Propionic Acid Ethyl EsterNSC1664232-Fluorobenzoylacetic acid ethyl esterVonoprazan Impurity 192ethyl 2-fluorobenzoylacetateethyl-2-fluorobenzoylacetateSCHEMBL312900

Database identifiers

CAS: 1479-24-9
PubChem CID: 296342
DTXSID: DTXSID40304594
Nikkaji: J265.454G

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 240

Physicochemical properties

Boiling point: 124 · 124-125℃ (1.5 Torr)
Density: 1.164 g/mL · 1.164 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.516(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: Liquid
pka: 10.03 · 10.03±0.46(Predicted)
color: Colorless to Light orange to Yellow
InChI: 1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
InChIKey: YMUNUVJSNWUWDA-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)c1ccccc1F
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: Eyeshields, Gloves
WGK Germany: 3 · 3
HS Code: 2918.3 · 2918.30.9000
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 2918.30.9000
Storage Class: 10 - Combustible liquids

Chemistry & industry

Applications

UsesEthyl (2-fluorobenzoyl)acetate may be used in chemical synthesis.

Upstream & downstream products

Upstream raw materials

Ethyl potassium malonate Ethanol 2'-Fluoroacetophenone Diethyl carbonate 1,3-Dioxane-4,6-dione, 5-(2-fluorobenzoyl)-2,2-dimethyl-2-Fluorobenzoyl chloride

Downstream products

2,4-Dihydro-5-(2-fluorophenyl)-2-methyl-3H-pyrazol-3-one

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [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]

宁波振岳医药科技有限公司19817745290 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Related reactions

26 records

New reaction record

HRID 17827 reaction equation

HRID 17827As reactantuspto-grants-2010_06

HRID 106476 reaction equation

HRID 106476As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 116036 reaction equation

HRID 116036As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 241984 reaction equation

HRID 241984As reactantuspto-grants-2014_02

HRID 241995 reaction equation

HRID 241995As reactantuspto-grants-2014_02

HRID 286307 reaction equation

HRID 286307As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 341043 reaction equation

HRID 341043As reactantuspto-grants-2014_11

HRID 420243 reaction equation

HRID 420243As productuspto-grants-2012_01

Linked notes

Loading…