基本情報
- 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
名称をさらに表示
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
Other Classes -> Halogenated Esters
Flammable agents - 2nd degree
Physical Description
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.)
- 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
安全と法規制
GHS分類
GHS Classification
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
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.)
Fire Hazards
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
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
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 Hazard Classification
Methyl dichloroacetate
UN2299
Div 6.1 Poisonous materials (49 eCFR § 173.132)
PG III: the degree of danger presented by the material is minor
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Flammable liquids - Category 4
Flammable agents - 2nd degree
安全と保護具
Accidental Release Measures
· 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
Call a physician.
General First Aid:
Isolation and Evacuation
Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Immediate precautionary measure
毒性情報
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
化学と産業
用途と製造
応用分野
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.
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