化工社化工社 化学情報印刷レポート · 研究参考用
4'-クロロベンゾフェノン-2-カルボン酸
4'-クロロベンゾフェノン-2-カルボン酸 · 2-(4-クロロベンゾイル)安息香酸 · 2-(p-クロロベンゾイル)安息香酸 · 2-(4- 塩化物 · 2-(4-塩化物 · CBBA · NSC 7825 · 2-(4-Chloro
識別子と物理属性
| CAS No. | 60839-51-2 |
|---|---|
| 分子式 | C14H9ClO3 |
| 平均分子量 | 260.67 g/mol |
| 単同位体質量 | 260.0240218 g/mol |
| SMILES | O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1 |
| InChIKey | YWECCEXWKFHHQJ-UHFFFAOYSA-N |
| PubChem CID | 66564 |
| ChEMBL | CHEMBL81936 |
| EC No. | 201-615-9 |
| DTXSID | DTXSID1058927 |
| 現地名 | 4'-クロロベンゾフェノン-2-カルボン酸 |
化学・物理的性質
| XLogP | 3.1 |
|---|---|
| 極性表面積 | 54.4 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 3 |
| 重原子数 | 18 |
| 形式電荷 | 0 |
| 複雑度 | 321 |
| 融点 | 149-150 °C (lit.) |
| 沸点 | 470.8±30.0 °C(Predicted) |
| 密度 | 1.357±0.06 g/cm3(Predicted) |
| 蒸気圧 | 0Pa at 20℃ |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | 0.28g/リットル136mg/L at 20℃ |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | 3.26±0.36(Predicted) |
| 色 | ホワイトからオフホワイト |
| pH | 3 (1g/l, H2O, 20℃) |
| BRN | 649894 |
| ヘンリー定数 | 3.4×105 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| InChI | 1S/C14H9ClO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18) |
| InChIKey | YWECCEXWKFHHQJ-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1C(=O)c2ccc(Cl)cc2 |
| LogP（分配係数） | 1 at 25℃ |
| CAS データベース | 85-56-3(CAS DataBase Reference) |
| EPAの化学物質情報 | Benzoic acid, 2-(4-chlorobenzoyl)- (85-56-3) |
化学的特性
White Solid
安全性と法規制
| GHS 分類 | WarningH302 (60.5%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (98.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 114 reports by companies from 10 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 | Status: Active Update: 08-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22870 |
| Hazard Classes and Categories | Acute Tox. 4 (60.5%)Skin Irrit. 2 (98.2%)Eye Irrit. 2A (98.2%)STOT SE 3 (97.4%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29183000 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (4)-137 |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-37/39 |
| 危険等級 | Acute Tox. 4 Oral |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
2-(4-Chlorobenzoyl)benzoic acid was used in the preparation of bisphthalazinone monomers, required for the synthesis of phthalazinone containing poly(arylene ether)s, poly(arylene thioether)s and poly(arylene sulfone)s.
一般的な説明
2-(4-Chlorobenzoyl)benzoic acid forms complexes with europium and terbium having photoluminescence properties.