化工社化工社 化学情報印刷レポート · 研究参考用
2-ベンゾイル安息香酸
2-ベンゾイル安息香酸 · o-ベンゾイル安息香酸 · ベンゾフェノンカルボン酸 · oベンゾイル安息香酸 · Ο-ベンゾイル安息香酸 · ベンゾフェノン-2-カルボン酸 · O‐ベンゾイル安息香酸 · OBBA
識別子と物理属性
| CAS No. | 27458-06-6 |
|---|---|
| 分子式 | C14H10O3 |
| 平均分子量 | 226.23 g/mol |
| 単同位体質量 | 226.06299418 g/mol |
| SMILES | O=C(O)c1ccccc1C(=O)c1ccccc1 |
| InChIKey | FGTYTUFKXYPTML-UHFFFAOYSA-N |
| PubChem CID | 6813 |
| ChEMBL | CHEMBL196812 |
| EC No. | 201-612-2 |
| DTXSID | DTXSID6058924 |
| 現地名 | 2-ベンゾイル安息香酸 |
化学・物理的性質
| XLogP | 2.3 |
|---|---|
| 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 | 17 |
| 形式電荷 | 0 |
| 複雑度 | 292 |
| 物質分類 | Other Classes -> Benzophenones |
| SpringerMaterials Properties | Crystal structure |
| Color/Form | TRICLINIC NEEDLES (WATER + 1) |
| 溶解度 | VERY SOL IN ALCOHOL & ETHERSOL IN HOT BENZENESOL IN HOT WATERクロロホルム（微量）、メタノール（微量）284mg/L at 20℃ |
| 融点 | 127-129 °CMP: 93.4 °C (+ WATER)126-129 °C (lit.) |
| Physical Description | Solid[HSDB] White or cream colored crystalline powder[MSDSonline] |
| Other Experimental Properties | UV: 1726 (Absorption Spectra in the UV and visible Regions, Academic Press, New York) /Benzoic acid, 3-benzoyl/ |
| 沸点 | 257-265 °C (lit.) |
| 密度 | 1.2022 (rough estimate) |
| 屈折率 | 1.5767 (estimate) |
| 引火点 | 257°C |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| pKa（酸解離定数） | pK1: 3.54 (25°C) |
| 外観・状態 | 結晶性粉末 |
| 色 | ほぼ白～ややベージュ |
| BRN | 1107841 |
| InChI | 1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17) |
| InChIKey | FGTYTUFKXYPTML-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1C(=O)c2ccccc2 |
| LogP（分配係数） | 1.4 at 35℃ |
| CAS データベース | 85-52-9(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzoic acid, 2-benzoyl-(85-52-9) |
| EPAの化学物質情報 | Benzoic acid, 2-benzoyl- (85-52-9) |
化学的特性
ALMOST WHITE TO SLIGHTLY BEIGE CRYSTALLINE POWDER
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 51.7% (62 of 120) of all reports.WarningH315 (47.5%): 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 120 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzoic acid, 2-benzoyl-Status: Active Update: 31-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28396Benzoic acid, 2-benzoyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | An irritant[MSDSonline] |
| Hazard Classes and Categories | Skin Irrit. 2 (47.5%) |
| Non-Human Toxicity Excerpts | MAX DAILY DOSE TOLERATED IP IN MICE WAS 31 MG/KG. /FROM TABLE/ |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DG3600000 |
| 毒性 | LD50 orl-rat: 4600 mg/kg GTPZAB 15(11),52,71 |
| 税関コード | 29183000 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (4)-268 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36-37/39 |
| 貯蔵分類 | 11 - Combustible Solids |
| 有害物質データ | 85-52-9(Hazardous Substances Data) |
用途
用途
紫外線吸収剤、有機合成原料。
製法・合成法
純化方法
Recrystallise the acid from *C6H6 or cyclohexane, but it is best recrystallised by dissolving in a small volume of hot toluene and then adding just enough pet ether to cause turbidity, and cool. Dry it in a low vacuum at 80o. It can be sublimed at 230-240o/0.3mm [Bray et al. J Chem Soc 265 1957]. The S-benzylisothiuronium salt has m 177-178o (from EtOH). [Lewenz & Serijan J Am Chem Soc 75 4087 1953, Beilstein 10 H 747, 10 IV 2977.]