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ジクロロ酢酸 メチル

Methyl dichloroacetate

HCID 8315
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
116-54-1
標準SMILES
COC(=O)C(Cl)Cl
InChIKey
HKMLRUAPIDAGIE-UHFFFAOYSA-N
分子式
C3H4Cl2O2
平均分子量
142.97 g/mol
単同位体質量
141.95883473

概要

Methyl dichloroacetate appears as a colorless liquid with an ethereal odor. Combustible. Flash point 176 °F. Corrosive to metals and tissue. Used to make other chemicals.

名称と識別子

優先名称
Methyl dichloroacetate
IUPAC
methyl 2,2-dichloroacetate
現地名
ジクロロ酢酸 メチル
英語名
Dichloroacetic acid methyl ester
分子式
C3H4Cl2O2
分子量
142.97

名称と別名

METHYL DICHLOROACETATEDichloroacetic acid methyl esterAcetic acid, 2,2-dichloro-, methyl esterCCRIS 7740NSC 2882EINECS 204-146-8HG7W497BZUUN2299AI3-18187NSC-2882DTXSID2059433UN 2299
名称をさらに表示
ジクロロ酢酸 メチルジクロロ酢酸=メチル2,2-ジクロロ酢酸メチルメチルジクロロアセタートジクロロ酢酸メチルメチルジクロロアセテ-トジクロロ酢酸メチル STANDARDジクロロ酢酸メチル Standard, 300 µg/mL in MeOHジクロロ酢酸メチル, 60 µg/mL in MtBETwoMethyl chloroacetatemethyldichloroethanoatemethyl2,2-dichloroacetateDichloroacetic acid methylMethyl Dichloroacetate >Methyl dichloroacetate,purumMETHYL DICHLOROACETATE, 99+%dichloro-aceticacimethylester
ACETIC ACID,DICHLORO,METHYL ESTERDicloroacetato de metiloDichloracetate de methyleRefChem:157843Methyl 2,2dichloroacetateDTXCID6033372Acetic acid, dichloro, methyl esterAcetic acid, 2,2dichloro, methyl ester

データベース識別子

CAS
116-54-1
PubChem CID
8315
DTXSID
DTXSID2059433
UNII
HG7W497BZU
EC Number
204-146-8
Nikkaji
J38.900E

物性

構造計算による物性

XLogP
1.5
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
2
重原子数
7
形式電荷
0
複雑度
71.3

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Halogenated Esters

Flammable agents - 2nd degree

SpringerMaterials PropertiesSchoenflies notation
Density1.3774 at 68 °F (USCG, 1999) - Denser than water; will sink
Flash Point176 °F (USCG, 1999)
Boiling Point289 °F at 760 mmHg (USCG, 1999)
Melting Point-62 °F (USCG, 1999)
Vapor Pressure4.5 [mmHg]
Physical Description · 2 件

Methyl dichloroacetate appears as a colorless liquid with an ethereal odor. Combustible. Flash point 176 °F. Corrosive to metals and tissue. Used to make other chemicals.

Colorless liquid with an ethereal odor; [CAMEO]

物理化学的性質

融点
-52 °C · -52 °C (lit.)
沸点
143 °C · 143 °C (lit.)

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 61 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H227: Combustible liquid [Warning Flammable liquids]

危険有害性情報

Regulatory Information · 3 件

Status: Active Update: 31-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17723

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

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelPoison
Fire Hazards · 2 件

Special Hazards of Combustion Products: Produces toxic fumes of phosgene and HCl. (USCG, 1999)

· Combustible material: may burn but does not ignite readily.

Health Hazards · 2 件

Extremely destructive to the eyes, nose, throat, and upper respiratory tract. May be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis, and pulmonary edema. Symptoms of exposure include burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, and vomiting. (USCG, 1999)

· TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.

Hazards Summary · 1 件

化学と産業

用途と製造

UsesUsed to make other chemicals; [CAMEO]
General Manufacturing InformationAcetic acid, 2,2-dichloro-, methyl ester: ACTIVE
応用分野 · 4 件

用途有機合成原料。

用途クロラムフェニコールの製造(抗生物質)の中間体、ジクロロアセタミド、作物保護剤。グリセリルとエチレングリコールのエステルもセルロース誘導体の可塑剤として機能します。

使用Dichloroacetic Acid Methyl Ester is used in the preparation of telechelics and block copolymers through living radical polymerization.

一般的な説明A colorless liquid with an ethereal odor. Combustible. Flash point 176°F. Corrosive to metals and tissue. Used to make other chemicals.

上流・下流製品情報

上流原料

クロロ酢酸Trapジクロロ酢酸メタノール硫酸水素

下流製品

チアンフェニコールクロロ酢酸クロラムフェニコールクレアチニンフロルフェニコール

関連反応

58 件
反応記録を作成
HRID 141231 の反応式
HRID 141231反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 275892 の反応式
HRID 275892反応物としてuspto-grants-2002_03
HRID 312139 の反応式
HRID 312139反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 324486 の反応式
HRID 324486反応物としてuspto-grants-2001_04
HRID 407517 の反応式
HRID 407517反応物としてuspto-grants-2014_06
HRID 407518 の反応式
HRID 407518反応物としてuspto-grants-2014_06
HRID 407519 の反応式
HRID 407519反応物としてuspto-grants-2014_06
HRID 407520 の反応式
HRID 407520反応物としてuspto-grants-2014_06
1 / 8 ページ

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
比重(密度)
1.381 g/mL · 1.381 g/mL at 25 °C (lit.)
屈折率
20 · n20/D 1.442(lit.)
闪点
176 °F · 176 °F
貯蔵温度
room temp
溶解性
4 g/リットル · 4g/リットル
外見
液体
色
無色透明
PH
3.8 · 3.8 (4g/l, H2O, 20℃)
水溶解度
わずかに溶ける
BRN
1747542 · 1747542
InChI
1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
InChIKey
HKMLRUAPIDAGIE-UHFFFAOYSA-N
SMILES
COC(=O)C(Cl)Cl
CAS データベース
116 · 116-54-1(CAS DataBase Reference)
NISTの化学物質情報
Acetic acid, dichloro-, methyl ester(116-54-1)
EPAの化学物質情報
2 · Acetic acid, 2,2-dichloro-, methyl ester (116-54-1)

化学的性質

化学的特性clear colorless liquid

Reacts with water producing dichloroacetic acid; Corrosive to tissue; [CAMEO] Hydrolyzed evolving corrosive products; Causes severe skin irritation and serious eye injury; Brief contact can causes second- and third-degree skin burns; Inhalation may cause pulmonary edema and chemical pneumonitis; [CHRIS] Causes focal lung fibrosis and GI changes in inhalation lethal-concentration studies of rats; [RTECS] Reacts with water; Causes burns (especially if skin is wet or moist); Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Acros Organics MSDS]

DOT ID and Guide2299 156
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsWater-Reactive
Reactivity ProfileMETHYL DICHLOROACETATE produces toxic fumes of phosgene and HCl when heated (USCG, 1999).
DOT Hazard Classification · 4 件

Methyl dichloroacetate

UN2299

Div 6.1 Poisonous materials (49 eCFR § 173.132)

PG III: the degree of danger presented by the material is minor

Air and Water ReactionsDecomposed by water to dichloroacetic acid, a corrosive material with evolution of heat (USCG, 1999).
Hazard Classes and Categories · 3 件

Skin Irrit. 2 (100%)

Flammable liquids - Category 4

Flammable agents - 2nd degree

安全と保護具

Fire FightingExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Accidental Release Measures · 2 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 件

Call a physician.

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Isolation and Evacuation · 2 件

Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Immediate precautionary measure

Personal Protective Equipment (PPE)Approved respirator, chemical-resistant gloves, safety goggles or safety faceshield (8 inch minimum), other protective clothing. (USCG, 1999)
Emergency Response Planning Guidelines· Note: Most foams will react with the material and release corrosive/toxic gases.

毒性情報

Adverse EffectsDermatotoxin - Skin burns.
Toxicity DataLCLo (rat) = 2,000 ppm/30min

安全データ

wgk
3
tsca
TSCA listed
rtecs
AG6625000
ridadr
UN 2299
hs_code
29154000
risk_code
20-36/37/38-40-38-11
化審法
(2)-1163
安衛法
変異原性物質
消防法
危-4-3-III
hazard_code
Xn,Xi,F
safety_code
26-36-37/39-16-24-9
hazard_class
6.1
packing_group
III
Hazard Classifications
Acute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
トリクロロ酢酸メチル