6,13-ペンタセンジオン

6,13-Pentacenequinone

HCID 76415CAS 3029-32-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21
InChIKey: UFCVADNIXDUEFZ-UHFFFAOYSA-N
分子式: C22H12O2
平均分子量: 308.3 g/mol
単同位体質量: 308.08372962

名称と識別子

優先名称: 6,13-Pentacenequinone
IUPAC: pentacene-6,13-dione
現地名: 6,13-ペンタセンジオン
英語名: 6,13-Pentacenequinone
分子式: C22H12O2
分子量: 308.33

名称と別名

6,13-Pentacenequinone3029-32-1DTXSID60184375RefChem:5384156,13-PeQDTXCID70106866pentacene-6,13-dione6,13-PentacenedioneMFCD00003709C22H12O26,13-pentacenediquinone pentacenedioneAKOS003615541

名称をさらに表示

6,13-ペンタセンジオン6,13-ペンタセンキノン6,13-ジオキシペンタセン6,13-ジヒドロペンタセン-6,13-ジオンペンタセン-6,13-ジオン6,13‐ペンタセンキノンpentacene－6,13-dione6,13-Pntacenequinone6,13-Pentacenedione>6,13-PENTACENEQUINONE 99%6,13-Pentacenequinone,99%6,13-Pentacenequinone, 99% 1GR6,13-Dihydropentacene-6,13-dione

CS-W014529SY004565P1685Pentacene-6,13-dione;613-pentacenediquinone pentacenedione6,13-PentacenequiSCHEMBL3545146,13-Pentacenequinone, 99%SCHEMBL29364188

データベース識別子

CAS: 3029-32-1
PubChem CID: 76415
DTXSID: DTXSID60184375
EC Number: 625-212-6
Nikkaji: J121.041F

物性

構造計算による物性

XLogP: 5.4
極性表面積: 34.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 24
形式電荷: 0
複雑度: 446

実験および物理化学的性質

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 394 °C · 394 °C
沸点: 388.73 °C · 388.73°C (rough estimate)
比重(密度): 1.2343 · 1.2343 (rough estimate)
屈折率: 1.5344 · 1.5344 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: 粉
色: 黄色
水溶解度: 不溶性
安定性: 安定。可燃性。強力な酸化剤とは相容れない。
InChI: InChI=1S/C22H12O2/c23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-12H
InChIKey: UFCVADNIXDUEFZ-UHFFFAOYSA-N
SMILES: C1=CC2=CC3C(=O)C4=CC5=CC=CC=C5C=C4C(=O)C=3C=C2C=C1
NISTの化学物質情報: 6 · 6,13-Pentacenedione(3029-32-1)

化学的性質

化学的特性yellow powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 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 SummaryAn irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

安全データ

wgk: 3
hs_code: 29146990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用6,13-Pentacenequinone has been used in:deposition of 6,13-pentacenequinone thin films on n-Si substrates by thermal evaporationas precursor to diarylpentacenes, potential organic field-effect transitors

一般的な説明Electronic structure of the lowest excited triplet state of 6,13-pentacenequinone has been studied by continuous-wave time-resolved electron paramagnetic resonance and pulsed electron nuclear double resonance.

上流・下流製品情報

下流製品

ペンタセン

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