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3-クロロプロピオン酸
3-クロロプロピオン酸 · クロロプロピオン酸 · 3-クロロプロパン酸 · β-クロロプロピオン酸 · 3-クロロプロピオン酸(β-〃) · 3‐クロロプロピオン酸 · 3-CHLOROPROPANOIC ACID · 3-chloropropionic
識別子と物理属性
| CAS No. | 107-94-8 |
|---|---|
| 分子式 | C3H5ClO2 |
| 平均分子量 | 108.52 g/mol |
| 単同位体質量 | 107.9978071 g/mol |
| SMILES | O=C(O)CCCl |
| InChIKey | QEYMMOKECZBKAC-UHFFFAOYSA-N |
| PubChem CID | 7899 |
| ChEMBL | CHEMBL1990700 |
| EC No. | 203-534-4 |
| DTXSID | DTXSID5021546 |
| 現地名 | 3-クロロプロピオン酸 |
化学・物理的性質
| XLogP | 0.4 |
|---|---|
| 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 | 2 |
| 重原子数 | 6 |
| 形式電荷 | 0 |
| 複雑度 | 52 |
| 密度 | 1.26 (USCG, 1999) - Denser than waterwill sinkDENSITY= 1.198 @ 0 °C/4 °CBP= 155-157 °C /METHYL ESTER/1,27 g/cm3 |
| Color/Form | LEAFLETS FROM PETROLEUM ETHERCRYSTALS |
| 溶解度 | FREELY SOL IN WATER, ALC, CHLOROFORMMISCIBLE WITH ETHERH2O: 可溶50mg/mL 無色透明溶けやすい |
| 引火点 | greater than 230 °F (USCG, 1999)Flash point > 110 °C>230 °F |
| 沸点 | 392 °F at 760 mmHg (USCG, 1999)200 °C203-205 °C(lit.) |
| 融点 | 106 °F (USCG, 1999)41 °C37 °C |
| 蒸気圧 | 0.33 [mmHg] |
| Physical Description | 3-chloropropionic acid appears as a white crystalline solid with a sharp odor. Denser than water. (USCG, 1999)Somewhat hygroscopic[Merck Index] White solid[CAMEO] |
| Dissociation Constants | K: @ 25 °C= 1.01X10-4 |
| Kovats Retention Index | 970960.4 |
| Other Experimental Properties | SOMEWHAT HYGROSCOPIC |
| 屈折率 | 1.4380 (estimate) |
| 貯蔵条件 | Store below +30°C. |
| pKa（酸解離定数） | 3.98(at 25℃) |
| 外観・状態 | 結晶性低融点質量 |
| 色 | 白からベージュ |
| pH | <1 (200g/l, H2O, 20℃) |
| Merck | 14,2159 |
| BRN | 1098495 |
| InChIKey | QEYMMOKECZBKAC-UHFFFAOYSA-N |
| LogP（分配係数） | 0.41 |
| CAS データベース | 107-94-8(CAS DataBase Reference) |
| NISTの化学物質情報 | Propanoic acid, 3-chloro-(107-94-8) |
| EPAの化学物質情報 | 3-Chloropropionic acid (107-94-8) |
化学的特性
white to beige crystalline low melting mass
安全性と法規制
| GHS 分類 | DangerH302 (24.1%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H341 (12.1%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]P203, P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 58 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: Propanoic acid, 3-chloro-Status: Active Update: 04-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/122623-Chloropropionic acid: Does not have an individual approval but may be used under an appropriate group standard |
| 輸送ラベル（DOT） | Corrosive |
| 火災危険 | Special Hazards of Combustion Products: Contain toxic chloride fumes.Behavior in Fire: May produce toxic and irritating fumes. (USCG, 1999) |
| 健康有害性 | Contact may cause skin and eye burns. Harmful if swallowed. (USCG, 1999) |
| 有害性の概要 | Emergency treatment: irritants[HSDB] May cause burns to skin and eyes[CAMEO] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause chemical pneumonitis[MSDSonline] |
| 反応性グループ | Acids, CarboxylicHalogenated Organic Compounds |
| Reactivity Profile | 3-CHLOROPROPIONIC ACID reacts exothermically with bases. Reacts with aqueous solutions containing a base and dissolves if neutralization generates a soluble salt. May react with active metals to form gaseous hydrogen and a metal salt. May corrode or dissolve iron, steel, and aluminum parts and containers. Reacts with cyanide salts to generate gaseous hydrogen cyanide. Reacts with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides to generate flammable and/or toxic gases and heat. Reacts with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Reacts with carbonates and bicarbonates to generate a harmless gas (carbon dioxide) but some heat. Can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. May initiate polymerization reactions or catalyze other chemical reactions. Fires produces highly toxic chloride fumes (USCG, 1999). |
用途
用途
医薬品製造原料、化学製品の中間体
用途
有機合成原料。
使用
3-Chloropropionic acid was used to study the degradation of 3-chloropropionic acid by Pseudomonas sp. strain isolated from rice paddy fields. It was also used in determination of 3-bromopropionic acid, biomarker for the exposure to 1-bromopropane in human urine by gas chromatography
一般的な説明
A white crystalline solid with a sharp odor. Denser than water.
製法・合成法
純化方法
3-Chloropropionic acid [107-94-8] M 108.5, m 41o, 4.08. Crystallise the acid from pet ether or *benzene. [Beilstein 2 IV 748.]