Basic information
- Standard SMILES
CCOC(=O)C(Cl)C(C)=O- InChIKey
RDULEYWUGKOCMR-UHFFFAOYSA-N- Molecular formula
- C6H9ClO3
- Average molar mass
- 164.59 g/mol
- Monoisotopic mass
- 164.02402183
Overview
inhibits synapse formation between resolvase & two directly repeated res sites; structure given in first source
Names & identifiers
- Preferred name
- Ethyl 2-chloroacetoacetate
- IUPAC
- ethyl 2-chloro-3-oxobutanoate
- English name
- Ethyl 2-chloroacetoacetate
- Molecular formula
- C6H9ClO3
- Molecular weight
- 164.59
Names & synonyms
Ethyl 2-chloroacetoacetate609-15-4Ethyl alpha-chloroacetoacetateButanoic acid, 2-chloro-3-oxo-, ethyl esterA 21960DTXSID3049330A9GFN94N9ANSC-78426DTXCID8029286A-21960RefChem:138585210-180-4
Show more names
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
Database identifiers
- CAS
609-15-4- PubChem CID
- 11858
- DTXSID
DTXSID3049330- ChEMBL
CHEMBL3186400- UNII
- A9GFN94N9A
- EC Number
- 210-180-4
- Nikkaji
- J60.802E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 144
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Esters
Vapor Pressure0.22 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -80 °C · -80 °C
- Boiling point
- 107 °C/14 · 107 °C/14 mmHg (lit.)
- Density
- 1.19 g/mL · 1.19 g/mL at 25 °C (lit.)
- vapor pressure
- 49.4 · 49.4-100Pa at 20℃
- refractive index
- 20 · n20/D 1.441(lit.)
- Flash point
- 122 °F · 122 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Liquid
- pka
- 7.92 · 7.92±0.46(Predicted)
- color
- Clear yellow
- Water Solubility
- 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
- Surface tension
- 69.4 mN/m · 69.4mN/m at 1g/L and 20℃
- CAS DataBase Reference
- 609 · 609-15-4(CAS DataBase Reference)
- FDA UNII
- 9 GFN94N9A · A9GFN94N9A
- NIST Chemistry Reference
- 2 · Butanoic acid, 2-chloro-3-oxo-, ethyl ester(609-15-4)
- EPA Substance Registry System
- 2 · Ethyl 2-chloroacetoacetate (609-15-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H335-H226-H302-H314
- Precautionary statements
- 210 · P210-P233-P240-P241+P242+P243-P260-P264-P270-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405-P501-P280-P305+P351+P338-P310-P261-P303+P361+P353-P501a
- target organs
- Respiratory system
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C,Xn,F
- Risk Statements
- 10 · 10-22-34-52/53-36/37/38-36
- Safety Statements
- 16 · 16-26-36/37/39-45-61-37/39
- RIDADR
- 2920 · UN 2920 8/PG 2
- WGK Germany
- 2 · 2
- F
- 19 · 19
- Hazard Note
- Corrosive
- TSCA
- TSCA listed
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
- HS Code
- 29183000 · 29183000
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Corr. 1ASTOT SE 3
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Regulatory Information
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%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- F
- 19
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- 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
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS07
- hazard_code
- C,Xn,F
- hazard_note
- Corrosive
- safety_code
- 16-26-36/37/39-45-61-37/39
- hazard_class
- 3.2
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335-H226-H302-H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Corr. 1ASTOT SE 3
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P260-P264-P270-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405-P501-P280-P305+P351+P338-P310-P261-P303+P361+P353-P501a
Chemistry & industry
Uses & manufacturing
UsesUsed as an intermediate; [ExPub: ECHA REACH Registrations]
General Manufacturing InformationButanoic acid, 2-chloro-3-oxo-, ethyl ester: ACTIVE
Applications
UsesEthyl 2-chloroacetoacetate was used to study reductive dechlorination of β-keto ester ethyl 2-chloroacetoacetate by Saccharomyces cerevisiae.
Upstream & downstream products
Upstream raw materials
Downstream products
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