9-Phenylanthracene (HCID 11766)

名称と識別子

優先名称: 9-Phenylanthracene
IUPAC: 9-phenylanthracene
現地名: 9-フェニルアントラセン
英語名: 9-phenylanthracene
分子式: C20H14
分子量: 254.33

名称と別名

9-PHENYLANTHRACENEAnthracene, 9-phenyl-DC63Z5S1UPEINECS 210-019-8NSC 90796NSC-90796UNII-DC63Z5S1UPDTXSID3075254Anthracene, 9phenylRefChem:108184Anthracene, 9-phenyl-(8CI)DTXCID2042771

名称をさらに表示

9-フェニルアントラセン9-フェニルアントラセン標準品9‐フェニルアントラセン標準品9-phenylantracenePhenylanthracene,98%anthracene,9-phenyl-9-Phenylanthracene97%9-Phenylanthracene>9-phenylanthracene-D99-Phenylanthracene,98%9-Phenylanthracene 97%

Anthracene, 9-phenyl-(8CI)(9CI)210-019-8LUBXLGUQZVKOFP-UHFFFAOYSA-N602-55-1MFCD000012529-phenyl-anthracene9-Phenylanthracene; NSC 90796NSC90796

データベース識別子

CAS: 602-55-1
PubChem CID: 11766
DTXSID: DTXSID3075254
UNII: DC63Z5S1UP
EC Number: 210-019-8
Nikkaji: J79.700F

物性

構造計算による物性

XLogP: 6
極性表面積: 0 Å²
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: 20
形式電荷: 0
複雑度: 292

実験および物理化学的性質

Vapor Pressure0.00000009 [mmHg]

Physical DescriptionSolid; [Aldrich MSDS]

Kovats Retention Index · 2 件

395.5

2374；2469.1；406.47；406.47；406.9；394.37；401.8；396.05；396.38；396.38

物理化学的性質

融点: 153 · 153-155 °C (lit.)
沸点: 417 °C · 417 °C (lit.)
比重(密度): 1.118 · 1.1180 (estimate)
屈折率: 1.704 · 1.7040 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly)
外見: 個体
色: オフホワイトからペールブラウン
BRN: 1910570 · 1910570
InChI: InChI=1S/C20H14/c1-2-8-15(9-3-1)20-18-12-6-4-10-16(18)14-17-11-5-7-13-19(17)20/h1-14H
InChIKey: LUBXLGUQZVKOFP-UHFFFAOYSA-N
SMILES: C1=C2C(C=C3C(=C2C2=CC=CC=C2)C=CC=C3)=CC=C1
CAS データベース: 602 · 602-55-1(CAS DataBase Reference)
EPAの化学物質情報: 9 · Anthracene, 9-phenyl- (602-55-1)

化学的性質

化学的特性Pale Yellow Plates

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 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.

危険有害性情報

Hazards SummaryMay cause irritation; [Aldrich MSDS] See POLYCYCLIC AROMATIC HYDROCARBONS.

Hazard Classes and CategoriesAquatic Acute 1 (100%)；Aquatic Chronic 1 (100%)

安全データ

wgk: 3
ridadr: UN 3077 9/PG 3
hs_code: 29029090
risk_code: 50/53
hazard_code: N
safety_code: 60-61
hazard_class: 9
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用9-Phenylanthracene is used to synthesize organic light-emitting material intermediates.

調製方法 · 2 件

製造方法The synthesis of 9-phenylanthracene involved mixing phenylboronic acid (2.13 g, 17.49 mmol), 9-bromoanthracene (3 g, 11.66 mmol), Pd(PPh3)4 (140 mg, 0.12 mmol), K2CO3 (16 mL, 2 M), and ethanol (8 mL) in a 100 mL flask with anhydrous toluene (32 mL). The mixture was refluxed for 48 h under nitrogen. After cooled to room temperature, the reaction mixture was quenched with dilute hydrochloric acid solution and extracted with CH2Cl2. The organic extracts were dried over anhydrous MgSO4 and concentrated by rotary evaporation. The crude product was further purified by silica gel column chromatography (CH2Cl2/petroleum ether (1:4,v/v)) to get a white powder (2.43 g, 81.9 %). 1H NMR (500 MHz, CDCl3) δ 8.53 (s, 1H), 8.08 (d, J = 8.5 Hz, 2H), 7.70 – 7.67 (m, 2H), 7.63 – 7.54 (m, 3H), 7.50 – 7.45 (m, 4H), 7.37 (ddd, J = 8.7, 6.5, 1.2 Hz, 2H). EI-MS (m/z): Calculated for C20H14: 254.33. Found [M+]: 253.02.Synthesis of 9-phenylanthracene

純化方法Chromatograph it on alumina in *C6H6 and recrystallise it from AcOH or toluene. [Beilstein 5 H 725, 5 II 639, 5 III 2462.]