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2,2-ジブロモ酢酸
2,2-ジブロモ酢酸 · ジブロム酢酸 · ジブロモ酢酸 · ジブロモ酢酸標準品 · ジブロモ酢酸 (1000 UG/MLメチルーTERT-ブチルエーテル溶液) · ジブロモ酢酸 溶液 · ジブロモ酢酸, 1000 µg/mL in MtBE · ジブロモ酢酸, 20 µg/mL in MtBE
識別子と物理属性
| CAS No. | 631-64-1 |
|---|---|
| 分子式 | C2H2Br2O2 |
| 平均分子量 | 217.84 g/mol |
| 単同位体質量 | 215.8421535 g/mol |
| SMILES | O=C(O)C(Br)Br |
| InChIKey | SIEILFNCEFEENQ-UHFFFAOYSA-N |
| PubChem CID | 12433 |
| ChEMBL | CHEMBL449362 |
| ChEBI | CHEBI:90124 |
| EC No. | 211-165-5 |
| DTXSID | DTXSID1023815 |
| 現地名 | 2,2-ジブロモ酢酸 |
化学・物理的性質
| XLogP | 1.5 |
|---|---|
| 極性表面積 | 37.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 1 |
| 重原子数 | 6 |
| 形式電荷 | 0 |
| 複雑度 | 60.6 |
| 物質分類 | Other Classes -> Organic Acids |
| 脂質 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109] |
| Color/Form | Hygroscopic crystals |
| 溶解度 | Very soluble in ethanolsoluble in diethyl etherIn water, 2.11X10+6 mg/L at 25 °CDMSO : 100 mg/mL (459.05 mMNeed ultrasonic) |
| 引火点 | 235 °F (113 °C) (closed cup)>230 °F |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 沸点 | 232-234 °C (decomposition)BP: 195 °C at 250 mm Hg130 °C at 16 mm Hg128-130 °C/16 mmHg (lit.) |
| Decomposition | When heated to decomposition it emits toxic vapors of /bromide./ |
| 融点 | 48 °C32-38 °C (lit.) |
| 蒸気圧 | 0.02 [mmHg] |
| ヘンリー定数 | Henry's Law constant = 4.42X10-9 atm-cu m/mole at 25 °C |
| Physical Description | Hygroscopic solid[HSDB] White deliquescent solid[IARC] Beige hygroscopic crystals[Sigma-Aldrich MSDS] |
| 密度 | 2.382 g/mL at 25 °C (lit.) |
| 屈折率 | 1.5220 (estimate) |
| 貯蔵条件 | room temp |
| 外観・状態 | Solid |
| pKa（酸解離定数） | pK1:1.39 (25°C) |
| 色 | White to off-white |
| BRN | 1700457 |
| ヘンリー定数 | 2.3×103 mol/(m3Pa) at 25℃, Burkholder et al. (2019) |
| 安定性 | Hygroscopic |
| InChI | 1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6) |
| InChIKey | SIEILFNCEFEENQ-UHFFFAOYSA-N |
| SMILES | OC(=O)C(Br)Br |
| EPAの化学物質情報 | Dibromoacetic acid (631-64-1) |
安全性と法規制
| GHS 分類 | DangerH302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Hazard Traits - Carcinogenicity |
| 有害性の概要 | Causes burnsInhalation may cause corrosive injuries to upper respiratory tractHarmful by ingestion, inhalation, and skin absorption[Sigma-Aldrich MSDS] See Dichloroacetic acid. |
| Special Reports | Environmental Health Criteria 216: Disinfectants and DIsinfectant By-Products (1999) by the International Programme on Chemical Safety (IPCS) under the joint sponsorship of the United Nations Environment Programme, the International Labour Organisation and the World Health Organization. Available at http://www.inchem.org/documents/ehc/ehc/ehc216.htm as of August 1, 2008DHHS/NTPToxicology and Carcinogenesis Studies of Toxicology and Carcinogenesis Studies of Dibromoacetic Acid (CAS No. 631-64-1) in F344/N Rats and B6C3F1 Mice (Drinking Water Studies) 326 pp. (2007) Technical Rpt Series No. 537 NIH Pub No.07-4475 |
| Hazard Classes and Categories | Acute Tox. 4 (92.9%) |
| Federal Drinking Water Standards | The maximum contaminant level for haloacetic acids (five) (HAA5) is 0.060 mg/L. /Haloacetic acids (five) (HAA5) mean the sum of the concentrations in milligrams per liter of the haloacetic acid compounds (monochloroacetic acid, dichloroacetic acid, trichloroacetic acid, monobromoacetic acid, and dibromoacetic acid), rounded to two significant figures after addition./ |
| Firefighting Hazards | Emits toxic fumes under fire conditions. |
| 消火手順 | FIREFIGHTING. Protective Equipment: Wear self-contained breathing apparatus and protective clothing to prevent contact with skin and eyes.EXTINGUISHING MEDIA . Carbon dioxide, dry chemical powder, or appropriate foam. |
用途
解説
ジブロモ酢酸：C2H2Br2O2(271.85)．CHBr2COOH．沸騰している酢酸に必要量の臭素を滴下して合成される．融点48 ℃，沸点232 ℃(分解)，128～130 ℃(2.1 kPa)．
使用
Dibromoacetic acid (Br2CHCOOH, CAS Number 631-64-1) may be used as an analytical reference standard for the determination of the analyte in aqueous samples by various chromatographic techniques.
一般的な説明
Dibromoacetic acid belongs to the category of haloacetic acids (HAAs) which are a class of disinfection by-products produced in water.