Methyldichloroacetate
Methyldichloroacetate structure
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Common Name | Methyldichloroacetate | ||
|---|---|---|---|---|
| CAS Number | 116-54-1 | Molecular Weight | 142.969 | |
| Density | 1.4±0.1 g/cm3 | Boiling Point | 142.8±0.0 °C at 760 mmHg | |
| Molecular Formula | C3H4Cl2O2 | Melting Point | -52 °C | |
| MSDS | Chinese USA | Flash Point | 80.0±0.0 °C | |
| Symbol |
GHS07 |
Signal Word | Warning | |
Summary: Dichloroacetic acid methyl ester, also known as Methyldichloroacetate, has a CAS number of 116-54-1. Its molecular formula is C3H4Cl2O2, with a molecular weight of 142.969. This colorless liquid has an odor like air, with a melting point of -52 °C and a boiling point of 142.8±0.0 °C, and a density of 1.4±0.1 g/cm3. For research-use only, not for medical or clinical usage.
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | Dichloroacetic acid methyl ester |
|---|---|
| Synonym | More Synonyms |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.4±0.1 g/cm3 |
|---|---|
| Boiling Point | 142.8±0.0 °C at 760 mmHg |
| Melting Point | -52 °C |
| Molecular Formula | C3H4Cl2O2 |
| Molecular Weight | 142.969 |
| Flash Point | 80.0±0.0 °C |
| Exact Mass | 141.958832 |
| PSA | 26.30000 |
| LogP | 0.99 |
| Vapour Pressure | 5.5±0.2 mmHg at 25°C |
| Index of Refraction | 1.436 |
| InChIKey | HKMLRUAPIDAGIE-UHFFFAOYSA-N |
| SMILES | COC(=O)C(Cl)Cl |
| Water Solubility | Slightly soluble |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATAACUTE TOXICITY DATA
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This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Symbol |
GHS07 |
|---|---|
| Signal Word | Warning |
| Hazard Statements | H315-H319-H332-H335 |
| Precautionary Statements | P261-P305 + P351 + P338 |
| Personal Protective Equipment | Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter |
| Hazard Codes | Xi:Irritant |
| Risk Phrases | R36/37/38 |
| Safety Phrases | S26-S36-S37/39-S16 |
| RIDADR | UN 2299 6.1/PG 3 |
| WGK Germany | 3 |
| RTECS | AG6625000 |
| Packaging Group | III |
| Hazard Class | 6.1(b) |
| HS Code | 29154000 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 10 | |
|---|---|
| DownStream 10 | |
CAS#:79-36-7
CAS#:79-43-6
CAS#:77-78-1
CAS#:67-56-1
CAS#:1768-31-6
CAS#:598-99-2
CAS#:69814-51-3
CAS#:868-85-9
CAS#:425-87-6
CAS#:359-29-5
CAS#:530-43-8
CAS#:40918-96-5
CAS#:50652-78-3
CAS#:144558-76-9
CAS#:50397-64-3
CAS#:433-53-4
CAS#:19626-92-7
CAS#:51212-51-2
CAS#:212078-20-1This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2915400090 |
|---|---|
| Summary | 2915400090 mono-, di- or trichloroacetic acids, their salts and esters |
This table lists relevant public references with title, journal and publication metadata for this compound.
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Stable chlorine isotope analysis of chlorinated acetic acids using gas chromatography/quadrupole mass spectrometry.
Rapid Commun. Mass Spectrom. 29 , 2341-8, (2015) The environmental occurrence of chlorinated acetic acids (CAAs) has been extensively studied, but the sources and transport are still not yet fully understood. A promising approach for source apportio... |
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Diastereoselective cyclopropanation of cyclic enones with methyl dichloroacetate anion. Escribano A, et al.
Tetrahedron 57(46) , 9423-27, (2001)
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The Base-catalyzed Condensation of a-Haloaldehydes with Dichloroacetates. Takeda A, et al.
Bull. Chem. Soc. Jpn. 45(4) , 1217-20, (1972)
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This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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Name: NCI human tumor cell line growth inhibition assay. Data for the MCF7 Non-Small Cell L...
Source: DTP/NCI
Target: N/A
External Id: MCF7_OneDose
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Name: NCI human tumor cell line growth inhibition assay. Data for the IGROV1 Non-Small Cell...
Source: DTP/NCI
Target: N/A
External Id: IGROV1_OneDose
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| C 12320200 Dichloroacetic |
| EINECS 204-146-8 |
| MFCD00000843 |
| methyl 2,2-dichloroacetate |
| Dichloroacetic Acid Methyl Ester |
| Methyl dichloroacetate |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the melting point of Dichloroacetic acid methyl ester? |
| A: Melting point of Dichloroacetic acid methyl ester is -52 °C. |
| Q: What is the safety information for Dichloroacetic acid methyl ester? |
| A: Safety information for Dichloroacetic acid methyl ester: S26-S36-S37/39-S16. |
| Q: What is the InChIKey of Dichloroacetic acid methyl ester? |
| A: InChIKey of Dichloroacetic acid methyl ester is HKMLRUAPIDAGIE-UHFFFAOYSA-N. |
| Q: What is the boiling point of Dichloroacetic acid methyl ester? |
| A: Boiling point of Dichloroacetic acid methyl ester is 142.8±0.0 °C at 760 mmHg. |
| Q: What are the downstream products of Dichloroacetic acid methyl ester? |
| A: Related downstream products(CAS) of Dichloroacetic acid methyl ester: 530-43-8;40918-96-5;598-99-2;50652-78-3;144558-76-9;50397-64-3;433-53-4;19626-92-7;51212-51-2;212078-20-1. |
| Q: What is the LogP of Dichloroacetic acid methyl ester? |
| A: LogP of Dichloroacetic acid methyl ester is 0.99. |
| Q: What is the English name of Dichloroacetic acid methyl ester? |
| A: The English name of Dichloroacetic acid methyl ester is Dichloroacetic acid methyl ester. |
| Q: What is the molecular weight of Dichloroacetic acid methyl ester? |
| A: Molecular weight of Dichloroacetic acid methyl ester is 142.969. |
| Q: What is the molecular formula of Dichloroacetic acid methyl ester? |
| A: Molecular formula of Dichloroacetic acid methyl ester is C3H4Cl2O2. |
| Q: What are the upstream materials of Dichloroacetic acid methyl ester? |
| A: Related upstream materials(CAS) of Dichloroacetic acid methyl ester: 79-36-7;79-43-6;77-78-1;67-56-1;1768-31-6;598-99-2;69814-51-3;868-85-9;425-87-6;359-29-5. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| Dayang Chem (Hangzhou) Co., Ltd. |