Ethyl 2-chloroacetoacetate (HCID 11858)

Überblick

inhibits synapse formation between resolvase & two directly repeated res sites; structure given in first source

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-chloroacetoacetate
IUPAC: ethyl 2-chloro-3-oxobutanoate
Lokaler Name: Ethyl-2-chloracetoacetat
Englischer Name: Ethyl 2-chloroacetoacetate
Summenformel: C6H9ClO3
Molmasse: 164.59

Namen und Synonyme

Ethyl 2-chloroacetoacetate609-15-4Ethyl alpha-chloroacetoacetateButanoic acid, 2-chloro-3-oxo-, ethyl esterA 21960DTXSID3049330A9GFN94N9ANSC-78426DTXCID8029286A-21960RefChem:138585210-180-4

Weitere Namen anzeigen

2-chloroacetoacetateETHYL CHLOROACETOACETATE2-CHLORACETYLETHYL ACETATE2-CHLORO-3-OXOBUTANOIC ACID2-CL-ACEAKOS BBS-00004302

Ethyl 2-chloro-3-oxobutanoate2-Chloroacetoacetic acid ethyl esterEthyl 2-chloracetoacetateEthyl-2-chloracetoacetate2-Chloro-3-oxobutyric acid ethyl esterEthyl 2-chloro-3-oxobutyrate2-Chloro-3-oxobutanoic acid, ethyl esterAcetoacetic acid, 2-chloro-, ethyl ester

Datenbank-Bezeichner

CAS: 609-15-4
PubChem CID: 11858
DTXSID: DTXSID3049330
ChEMBL: CHEMBL3186400
UNII: A9GFN94N9A
EC Number: 210-180-4
Nikkaji: J60.802E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 10
Formalladung: 0
Komplexität: 144

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Esters

Vapor Pressure0.22 [mmHg]

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: -80 °C · -80 °C
Siedepunkt: 107 °C/14 · 107 °C/14 mmHg (lit.)
Dichte: 1.19 g/mL · 1.19 g/mL at 25 °C (lit.)
Dampfdruck: 49.4 · 49.4-100Pa at 20℃
Brechungsindex: 20 · n20/D 1.441(lit.)
Flammpunkt: 122 °F · 122 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Sparingly), Ethyl Acetate (Slightly)
Aggregatzustand: Liquid
pka: 7.92 · 7.92±0.46(Predicted)
Farbe: Clear yellow
Wasserlöslichkeit: 17 g/L · 17 g/L (20 ºC)
BRN: 774278 · 774278
InChI: 1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
InChIKey: RDULEYWUGKOCMR-UHFFFAOYSA-N
SMILES: CCOC(=O)C(Cl)C(C)=O
LogP: 1.2 at · 1.2 at 20℃ and pH1-7
Oberflächenspannung: 69.4 mN/m · 69.4mN/m at 1g/L and 20℃
CAS Datenbank: 609 · 609-15-4(CAS DataBase Reference)
NIST chemische Informationen: 2 · Butanoic acid, 2-chloro-3-oxo-, ethyl ester(609-15-4)
EPA chemische Informationen: 2 · Ethyl 2-chloroacetoacetate (609-15-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (28.1%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 160 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Butanoic acid, 2-chloro-3-oxo-, ethyl ester

Status: Active Update: 06-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13703

Ethyl 2-chloroacetoacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract; Harmful by ingestion; [Sigma-Aldrich MSDS] See Ethyl acetoacetate. See Methyl dichloroacetate.

Hazard Classes and CategoriesFlam. Liq. 3 (28.1%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

F: 19
wgk: 2
tsca: TSCA listed
ridadr: UN 2920 8/PG 2
hs_code: 29183000
risk_code: 10-22-34-52/53-36/37/38-36
hazard_code: C,Xn,F
hazard_note: Corrosive
safety_code: 16-26-36/37/39-45-61-37/39
hazard_class: 3.2
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Corr. 1ASTOT SE 3

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as an intermediate; [ExPub: ECHA REACH Registrations]

General Manufacturing InformationButanoic acid, 2-chloro-3-oxo-, ethyl ester: ACTIVE

Anwendungen

VerwendenEthyl 2-chloroacetoacetate was used to study reductive dechlorination of β-keto ester ethyl 2-chloroacetoacetate by Saccharomyces cerevisiae.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Nachgelagerte Produkte

2,4-Dimethylthiazole-5-carboxylic acid 4-Methyl-1,3-oxazole-5-carboxylic acid 4-Methyl-2-phenyl-1,3-thiazole-5-carboxylic acid Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate 4-Methyloxazole-5-carbonyl chloride 4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate Ethyl 2-amino-4-methylthiazole-5-carboxylate 4-Methyl-2-phenyl-1,3-thiazole-5-carbonyl chloride tert-Butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate 3,5-Dimethyl-3H-imidazole-4-carboxylic acid ethyl ester Methyl-2-chloracetoacetat

Anbieter50 Anbieter

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]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南京精维化工有限公司13270709979 · [email protected]

Zugehörige Reaktionen

287

Reaktionsaufzeichnung erstellen

HRID 3919als Eduktuspto-grants-1988_02

HRID 11196als Eduktuspto-grants-2006_08

HRID 19755als Eduktuspto-grants-2010_06

HRID 43619als Eduktuspto-grants-2013_09

HRID 58548als Eduktuspto-grants-2016_09

HRID 64400als Eduktuspto-grants-2016_09

HRID 66720als Eduktuspto-grants-1982_08

HRID 70228als Eduktuspto-grants-2014_09

Verknüpfte Notizen

Wird geladen…

Grundinformationen