Basic information
- CAS
32807-28-6- Standard SMILES
COC(=O)CC(=O)CCl- InChIKey
HFLMYYLFSNEOOT-UHFFFAOYSA-N- Molecular formula
- C5H7ClO3
- Average molar mass
- 150.56 g/mol
- Monoisotopic mass
- 150.00837176
Names & identifiers
- Preferred name
- Methyl 4-chloroacetoacetate
- IUPAC
- methyl 4-chloro-3-oxobutanoate
- English name
- Methyl 4-chloro-3-oxo-butanoate
- Molecular formula
- C5H7ClO3
- Molecular weight
- 150.56
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
32807-28-6- PubChem CID
- 36240
- DTXSID
DTXSID0067719- ChEMBL
CHEMBL173804- UNII
- FVC6V863Y2
- EC Number
- 251-230-5
- Nikkaji
- J24.756A
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 121
Physicochemical properties
- Melting point
- 14 · 14-16 °C
- Boiling point
- 85 °C/4 · 85 °C/4 mmHg (lit.)
- Density
- 1.305 g/mL · 1.305 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.456(lit.)
- Flash point
- 217 °F · 217 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Liquid
- pka
- 9.54 · 9.54±0.46(Predicted)
- Specific Gravity
- 1.28 · 1.28
- color
- Colorless
- Water Solubility
- 71 g/L · 71 g/L (20 ºC)
- BRN
- 1759939 · 1759939
- Stability
- 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 DataBase Reference
- 32807 · 32807-28-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 V863Y2 · FVC6V863Y2
- NIST Chemistry Reference
- 4 · Butanoic acid, 4-chloro-3-oxo-, methyl ester(32807-28-6)
- EPA Substance Registry System
- 4 · Methyl 4-chloroacetoacetate (32807-28-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310
- Hazard Codes
- T
- Risk Statements
- 25 · 25-34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 2810 · UN 2810 6.1/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 5115000 · AK5115000
- F
- 19 · 19
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29183000 · 29183000
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 Oral · Acute Tox. 3 Oral
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Regulatory Information
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%)
Safety data
- F
- 19
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AK5115000
- ridadr
- UN 2810 6.1/PG 2
- hs_code
- 29183000
- risk_code
- 25-34
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 4-chloro-3-oxo-, methyl ester: INACTIVE
Applications
Usesγ-Chloroacetic acid derivative with acute toxicity used in the preparation of insecticides.
UsesReacts with symmetric allylic diacetates or dicarbonates in the presence of a palladium catalyst to give dihyrofurans.
Upstream & downstream products
Downstream products
Suppliers100 total
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Related reactions
95 records
Compound notes
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