5-ヒドロキシイソフタル酸ジメチル
5-ヒドロキシイソフタル酸ジメチル · 5‐ヒドロキシイソフタル酸ジメチル · TIMTEC-BB SBB000491 · 5-hydroxyMethylphosphate · Dimethyl 5-hydroxyisophtalate · DIMETHYL 5-HYDROXYISOPHTHALATE · 5-HYDROXY-DIMETHYLISOPHTHALATE · Dimethyl5-Hydroxyisophthalate>5-HYDROXYISOPHTHALIC ACID DIMETHYL
識別子と物理属性
| CAS No. | 13036-02-7 |
|---|---|
| 分子式 | C10H10O5 |
| 平均分子量 | 210.18 g/mol |
| 単同位体質量 | 210.05282342 g/mol |
| SMILES | COC(=O)c1cc(O)cc(C(=O)OC)c1 |
| InChIKey | DOSDTCPDBPRFHQ-UHFFFAOYSA-N |
| PubChem CID | 83065 |
| EC No. | 235-899-0 |
| DTXSID | DTXSID8065329 |
| 現地名 | 5-ヒドロキシイソフタル酸ジメチル |
化学・物理的性質
| XLogP | 1.3 |
|---|---|
| 極性表面積 | 72.8 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 4 |
| 重原子数 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 226 |
| 融点 | 162-164 °C (lit.) |
| 沸点 | 360.6±22.0 °C(Predicted) |
| 密度 | 1.284±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | DMSO（微量）、メタノール（微量）水に溶ける。 |
| 外観・状態 | 粉末および/または塊 |
| pKa（酸解離定数） | 8.33±0.10(Predicted) |
| 色 | ホワイトからライトベージュ |
| BRN | 2650120 |
| InChI | InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3 |
| InChIKey | DOSDTCPDBPRFHQ-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)=CC(O)=CC(C(OC)=O)=C1 |
| LogP（分配係数） | 2.570 (est) |
| CAS データベース | 13036-02-7(CAS DataBase Reference) |
| EPAの化学物質情報 | Dimethyl 5-hydroxyisophthalate (13036-02-7) |
化学的特性
off-white crystal powder
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29182900 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36-37/39 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
Dimethyl 5-Hydroxyisophthalate is a useful synthetic intermediate in the synthesis of N,N-Bis(2,3-dihydroxypropyl)-5-[(N-(2-hydroxyethyl)carbamoyl)methoxy]-2,4,6-triiodoisophthalamide (B426310); a compound related to Ioversol( I737000) which is a nonionic, low osmolality, radiographic contrast agent.
一般的な説明
Dimethyl 5-hydroxyisophthalate undergoes a base-catalyzed nucleophilic oxirane ring-opening addition reaction with allyl glycidyl ether, to afford 5-substituted derivatives of isophthalic acid. Influence of third component, i.e. a series of 1,ω-alkanediols on the copolymerization reaction of dimethyl 5-hydroxyisophthalate with poly(ethylene glycol) has been studied. Lipase-catalyzed condensation polymerization of dimethyl 5-hydroxyisophthalate with polyethylene glycol is reported.