Methyl-4-chlor-3-oxobutyrat

Methyl 4-chloroacetoacetate

HCID 36240CAS 32807-28-6

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Grundinformationen

Standard-SMILES: COC(=O)CC(=O)CCl
InChIKey: HFLMYYLFSNEOOT-UHFFFAOYSA-N
Summenformel: C5H7ClO3
Durchschnittliche Molmasse: 150,56 g/mol
Monoisotopische Masse: 150,00837176

Namen und Bezeichner

Bevorzugter Name: Methyl 4-chloroacetoacetate
IUPAC: methyl 4-chloro-3-oxobutanoate
Lokaler Name: Methyl-4-chlor-3-oxobutyrat
Englischer Name: Methyl 4-chloro-3-oxo-butanoate
Summenformel: C5H7ClO3
Molmasse: 150.56

Namen und Synonyme

Methyl 4-chloroacetoacetateMethyl 4-chloro-3-oxobutyrateButanoic acid, 4-chloro-3-oxo-, methyl ester4-chloro-3-oxobutanoic acid methyl esterFVC6V863Y2DTXSID0067719Methyl .omega.-chloroacetoacetate.gamma.-Chloroacetoacetic acid, methyl esterRefChem:157604Methyl omega-chloroacetoacetateDTXCID7038579gamma-Chloroacetoacetic acid, methyl ester

Weitere Namen anzeigen

4-CHLOROACETOACETATEMethyl 4-ChloroacetoaceateAKOS 90320Oxiracetam Impurity 20methyl 4-choroacetoactateMethyl-4-ChloroacetoacetaeMethyl γ-ChloroacetoacetateMethyl ω-ChloroacetoacetateMethyle4-chloroacetoacetate

HFLMYYLFSNEOOT-UHFFFAOYSA-N32807-28-6Methyl 4-chloro-3-oxobutanoatemethyl 4-chloro-3-oxo-butanoate4-Chloroacetoacetic Acid Methyl EsterMFCD00000938methyl-4-chloroacetoacetateACETOACETIC ACID, 4-CHLORO-, METHYL ESTER

Datenbank-Bezeichner

CAS: 32807-28-6
PubChem CID: 36240
DTXSID: DTXSID0067719
ChEMBL: CHEMBL173804
UNII: FVC6V863Y2
EC Number: 251-230-5
Nikkaji: J24.756A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 9
Formalladung: 0
Komplexität: 121

Physikochemische Eigenschaften

Schmelzpunkt: 14 · 14-16 °C
Siedepunkt: 85 °C/4 · 85 °C/4 mmHg (lit.)
Dichte: 1.305 g/mL · 1.305 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.456(lit.)
Flammpunkt: 217 °F · 217 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Sparingly), Ethyl Acetate (Slightly)
Aggregatzustand: Liquid
pka: 9.54 · 9.54±0.46(Predicted)
Wichte: 1.28 · 1.28
Farbe: Colorless
Wasserlöslichkeit: 71 g/L · 71 g/L (20 ºC)
BRN: 1759939 · 1759939
Stabilität: Moisture Sensitive
InChI: 1S/C5H7ClO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3
InChIKey: HFLMYYLFSNEOOT-UHFFFAOYSA-N
SMILES: COC(=O)CC(=O)CCl
LogP: 1.01 · 1.010 (est)
CAS Datenbank: 32807 · 32807-28-6(CAS DataBase Reference)
NIST chemische Informationen: 4 · Butanoic acid, 4-chloro-3-oxo-, methyl ester(32807-28-6)
EPA chemische Informationen: 4 · Methyl 4-chloroacetoacetate (32807-28-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Butanoic acid, 4-chloro-3-oxo-, methyl ester

Methyl 4-chloroacetoacetate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

F: 19
wgk: 3
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 2
hs_code: 29183000
RTECS-Nr.: AK5115000
risk_code: 25-34
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral