化工社化工社 化学情報印刷レポート · 研究参考用
3-クロロ-2-メチル-1-プロペン
3-クロロ-2-メチル-1-プロペン · β-メタリルクロリド · 2-メチルアリルクロリド · イソブテニルクロリド · 2-メタリルクロリド · 3-クロロ-2-メチルプロペン · 3-クロロイソブテン · 2-(クロロメチル)-1-プロペン
識別子と物理属性
| CAS No. | 563-47-3 |
|---|---|
| 分子式 | C4H7Cl |
| 平均分子量 | 90.55 g/mol |
| 単同位体質量 | 90.0236279 g/mol |
| SMILES | C=C(C)CCl |
| InChIKey | OHXAOPZTJOUYKM-UHFFFAOYSA-N |
| PubChem CID | 11241 |
| ChEMBL | CHEMBL157368 |
| ChEBI | CHEBI:82419 |
| EC No. | 209-251-2 |
| DTXSID | DTXSID1020279 |
| 現地名 | 3-クロロ-2-メチル-1-プロペン |
化学・物理的性質
| XLogP | 2.1 |
|---|---|
| 極性表面積 | 0 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 0 |
| 回転可能結合数 | 1 |
| 重原子数 | 5 |
| 形式電荷 | 0 |
| 複雑度 | 38.9 |
| 物質分類 | Other Classes -> Halogenated Aliphatics, UnsaturatedFlammable agents - 3rd degree |
| SpringerMaterials Properties | Schoenflies notation |
| LogP（分配係数） | 1.98 |
| 臭い | SHARP, PENETRATINGDisagreeable odor |
| 密度 | 0.928 at 68 °F (USCG, 1999) - Less dense than waterwill float0.9210 at 15 °C/4 °C0.9165 at 20 °C/4 °CDensity of commercial grade = 0.926-0.930 at 20 °C/20 °CRelative density (water = 1): 0.920.9257 @ 20°C0.925 g/mL at 20 °C (lit.) |
| Viscosity | 4.2X10-4 Pa.s |
| Color/Form | COLORLESS TO STRAW-COLORED LIQUID |
| 溶解度 | less than 1 mg/mL at 70 °F (NTP, 1992)Miscible in alcohol and ether, very soluble in chloroform, and soluble in acetone.Solubility in water at 20 °C is ca. 0.05 wt%water solubility in methylallyl chloride is 0.04 wt%.1400 mg/l in water at 25 °C.Solubility in water, g/100ml at 25 °C: 0.14 (very poor)H2O: 不溶0.5g/L(20℃) |
| 引火点 | 9 °F (NTP, 1992)-12 °C-3 °F (OPEN CUP)92 °F (-12 °C) (CLOSED CUP)-12 °C c.c. |
| 沸点 | 160 to 162 °F at 760 mmHg (NTP, 1992)71-72 °C72.17 °C @760 [mm Hg]71-72 °C (lit.) |
| 融点 | less than -112 °F (NTP, 1992)< -80 °C-80 °C (lit.) |
| 蒸気密度 | 3.12 (NTP, 1992) - Heavier than airwill sink (Relative to Air)3.1 (AIR= 1)Relative vapor density (air = 1): 3.13.12 (vs air) |
| 蒸気圧 | 102 mm Hg ( 20 °C) |
| 屈折率 | n20/D 1.427(lit.) |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | 液体 |
| 色 | クリア |
| 爆発限界 | 2.2-10.4%(V) |
| Merck | 14,2148 |
| BRN | 878160 |
| ヘンリー定数 | 1.1×10-3 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| InChI | 1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3 |
| InChIKey | OHXAOPZTJOUYKM-UHFFFAOYSA-N |
| SMILES | CC(=C)CCl |
| CAS データベース | 563-47-3(CAS DataBase Reference) |
| NISTの化学物質情報 | 1-Propene, 3-chloro-2-methyl-(563-47-3) |
| EPAの化学物質情報 | 3-Chloro-2-methyl-1-propene (563-47-3) |
化学的特性
clear liquid
安全性と法規制
| GHS 分類 | DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P331, P333+P317, P362+P364, P363, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement) |
|---|---|
| 規制情報 | Chemical: 1-Propene, 3-chloro-2-methyl-Hazard Traits - CarcinogenicityCommission Regulation No 844/20121-Propene, 3-chloro-2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Propene, 3-chloro-2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 24-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/206471-Propene, 3-chloro-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - 1-Propene, 3-chloro-2-methyl-: Environment tier I assessment |
| 輸送ラベル（DOT） | Flammable Liquid |
| 火災危険 | Special Hazards of Combustion Products: Irritating and toxic hydrogen chloride and phosgene vapors may be formed.· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.Highly flammable. Gives off irritating or toxic fumes (or gases) in a fire. Vapour/air mixtures are explosive. Heating will cause rise in pressure with risk of bursting. |
| 火災の可能性 | FLAMMABLE, DANGEROUS FIRE RISK. |
| 健康有害性 | Inhalation causes irritation of nose and throat. Contact of vapor or liquid with eyes causes irritation. Liquid irritates skin. Ingestion causes irritation of mouth and stomach. (USCG, 1999) |
用途
用途
アクリル繊維染色改良剤,農薬原料 (NITE CHRIP)
使用
3-Chloro-2-methylpropene has been used as reactant in the synthesis of cyclobutanone. It is used as an intermediate in the production of plastics, pharmaceuticals and other organic chemicals.
一般的な説明
A colorless to straw-colored liquid with a sharp penetrating odor. Less dense than water and insoluble in water. Flash point below 0°F. May be toxic by ingestion. Irritating to skin and eyes. Used to make plastics and pharmaceuticals.