化工社化工社 化学情報印刷レポート · 研究参考用
6-ヒドロキシ-2-ナフトエ酸
6-ヒドロキシ-2-ナフトエ酸 · 2-ナフトール-6-カルボン酸 · 6-ヒドロキシ-2-ナフタレンカルボン酸 · 2-ヒドロキシ-6-ナフトエ酸 · 2-ヒドロキシナフタレン-6-カルボン酸 · 2-ヒドロキシ-6-ナフタレンカルボン酸 · 6-ヒドロキシナフタレン-2-カルボン酸 · 6‐ヒドロキシ‐2‐ナフトエ酸
識別子と物理属性
| CAS No. | 16712-64-4 |
|---|---|
| 分子式 | C11H8O3 |
| 平均分子量 | 188.18 g/mol |
| 単同位体質量 | 188.04734411 g/mol |
| SMILES | O=C(O)c1ccc2cc(O)ccc2c1 |
| InChIKey | KAUQJMHLAFIZDU-UHFFFAOYSA-N |
| PubChem CID | 85557 |
| ChEMBL | CHEMBL278950 |
| ChEBI | CHEBI:193581 |
| EC No. | 240-759-7 |
| DTXSID | DTXSID3029312 |
| 現地名 | 6-ヒドロキシ-2-ナフトエ酸 |
化学・物理的性質
| XLogP | 2.9 |
|---|---|
| 極性表面積 | 57.5 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 1 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 227 |
| Physical Description | Dry PowderCBI |
| 融点 | 240-250 °C (lit.) |
| 沸点 | 283.17°C (rough estimate) |
| 密度 | 1.2100 (rough estimate) |
| 蒸気圧 | 0Pa at 25℃ |
| 屈折率 | 1.6400 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | Insoluble in water99mg/L at 20℃ |
| 外観・状態 | 粉 |
| pKa（酸解離定数） | 4.34±0.30(Predicted) |
| 色 | ペールブラウン |
| BRN | 2692084 |
| InChI | 1S/C11H8O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6,12H,(H,13,14) |
| InChIKey | KAUQJMHLAFIZDU-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccc2cc(O)ccc2c1 |
| LogP（分配係数） | 2.1 |
| CAS データベース | 16712-64-4(CAS DataBase Reference) |
| EPAの化学物質情報 | 6-Hydroxy-2-naphthoic acid (16712-64-4) |
化学的特性
pale brown powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 6.1% (8 of 131) of reports.DangerH302 (87.8%): Harmful if swallowed [Warning Acute toxicity, oral]H318 (87%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (85.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H412 (87%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P354+P338, P317, P319, P330, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 131 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 8 of 131 reports by companies.There are 7 notifications provided by 123 of 131 reports by companies with hazard statement code(s).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 | 2-Naphthalenecarboxylic acid, 6-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Naphthalenecarboxylic acid, 6-hydroxy- 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: 15-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10731 |
| Hazard Classes and Categories | Acute Tox. 4 (87.8%)Eye Dam. 1 (87%)STOT SE 3 (85.5%)Aquatic Chronic 3 (87%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | QN3722500 |
| 毒性 | rat,LD50,oral,3080mg/kg (3080mg/kg),PERIPHERAL NERVE AND SENSATION: SENSORY CHANGE INVOLVING PERIPHERAL NERVEGASTROINTESTINAL: OTHER CHANGESLUNGS, THORAX, OR RESPIRATION: OTHER CHANGES,National Technical Information Service. Vol. OTS0534748, |
| 税関コード | 29181990 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (4)-398 |
| 危険表示 | Xi |
| 安全措置（S） | 37/39-26-24/25 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
6-hydroxy-2-naphthoic acid is used for preparation engineering plastics, organic pigments, liquid crystal materials, medicine, particularly as a monomer of heat-resistant material.
一般的な説明
6-Hydroxy-2-naphthoic acid is a hydroxynaphthoic acid derivative. Whole cells of the recombinant Escherichia coli strain expressing CYP199A2 were reported to catalyze the regioselective oxidation of 6-hydroxy-2-naphthoic acid to afford 6,7-dihydroxynaphthoic acid. It can form co-crystals with caffeine.