methyl 2,2-dichloroacetate

• ChemBase ID: 108373
• Molecular Formular: C3H4Cl2O2
• Molecular Mass: 142.96866
• Monoisotopic Mass: 141.95883473
• SMILES: COC(=O)C(Cl)Cl
• Canonical SMILES: COC(=O)C(Cl)Cl
• InChI: InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
• InChIKey: HKMLRUAPIDAGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dichloroacetate
• IUPAC Traditional name: methyl dichloroacetate
• Synonyms: METHYL DICHLOROACETATE; Dichloroacetic acid methyl ester; NSC 2882; Methyl dichloroacetate; Methyl 2,2-dichloroacetate; 二氯乙酸甲酯

Database IDs

• CAS Number: 116-54-1
• EC Number: 204-146-8
• MDL Number: MFCD00000843
• Beilstein Number: 1747542
• PubChem SID: 24862526; 162095630; 24861975
• PubChem CID: 8315

CALCULATED PROPERTIES

• Acid pKa: 19.562387
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2040766
• LogD (pH = 7.4): 1.2040766
• Log P: 1.2040766
• Molar Refractivity: 27.3886 cm^3
• Polarizability: 10.965886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -52 °C(lit.); -52°C; -53 - -52°C
• Boiling Point: 142-144°C; 143 °C(lit.)
• Flash Point: 147.2 °F; 64 °C; 70°C(158°F)
• Density: 1.380; 1.381 g/mL at 25 °C(lit.)
• Refractive Index: 1.4420; n20/D 1.442(lit.)
• Hydrophobicity(logP): 1.358

Safety Information

• RTECS: AG6625000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2299; UN2299
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20-36/37/38; R:34
• Safety Statements: 26-36; 26-36/37; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H332-H335; H331-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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
• RID/ADR: UN 2299 6.1/PG 3

Product Information

• Purity: ≥99%; 95%; 95+%; 99%
• Grade: PESTANAL®, analytical standard
• Linear Formula: Cl2CHCOOCH3

DETAILS

MP Biomedicals - 05207133

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108405

Application
Reactant involved in:
• Nucleophilic substitution reactions with nitro(pentafluorosulfanyl)benzenes1
• Azide-alkyl halide cycloaddition and atom transfer radical addition2
• Chemical modification of STn antigen for enhancement of synthetic carbohydrate vaccines3
• Three component reaction of arynes with cyclic ethers and active methines4
• Catalytic radical haloalkylation for synthesis of neodysidenin5
• Addition reactions for syntehsis of enantiopure 3,4-diamino esters or amides6

Sigma Aldrich - 35840

Packaging
500 mL in glass bottle
Application
Reactant involved in:
• Nucleophilic substitution reactions with nitro(pentafluorosulfanyl)benzenes1
• Azide-alkyl halide cycloaddition and atom transfer radical addition2
• Chemical modification of STn antigen for enhancement of synthetic carbohydrate vaccines3
• Three component reaction of arynes with cyclic ethers and active methines4
• Catalytic radical haloalkylation for synthesis of neodysidenin5
• Addition reactions for syntehsis of enantiopure 3,4-diamino esters or amides6

Sigma Aldrich - 36547

Application
Reactant involved in:
• Nucleophilic substitution reactions with nitro(pentafluorosulfanyl)benzenes1
• Azide-alkyl halide cycloaddition and atom transfer radical addition2
• Chemical modification of STn antigen for enhancement of synthetic carbohydrate vaccines3
• Three component reaction of arynes with cyclic ethers and active methines4
• Catalytic radical haloalkylation for synthesis of neodysidenin5
• Addition reactions for syntehsis of enantiopure 3,4-diamino esters or amides6
Legal Information
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