基本情報
- 標準SMILES
O=C(O)c1c2ccccc2cc2ccccc12- InChIKey
XGWFJBFNAQHLEF-UHFFFAOYSA-N- 分子式
- C15H10O2
- 平均分子量
- 222.24 g/mol
- 単同位体質量
- 222.06807956
名称と識別子
- 優先名称
- 9-Anthracenecarboxylic acid
- IUPAC
- anthracene-9-carboxylic acid
- 現地名
- 9-アントラセンカルボン酸
- 英語名
- 9-Anthracenecarboxylic acid
- 分子式
- C15H10O2
- 分子量
- 222.24
名称と別名
名称をさらに表示
データベース識別子
- CAS
723-62-6- PubChem CID
- 2201
- DTXSID
DTXSID7049427- ChEMBL
CHEMBL1513985- ChEBI
CHEBI:34507- UNII
- 7VK69492FV
- EC Number
- 211-964-9
- Nikkaji
- J79.927K
物性
構造計算による物性
- XLogP
- 3.8
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 277
実験および物理化学的性質
物理化学的性質
- 融点
- 213 · 213-217 °C (lit.)
- 沸点
- 323.41 °C · 323.41°C (rough estimate)
- 比重(密度)
- 1.1404 · 1.1404 (rough estimate)
- 屈折率
- 1.66 · 1.6600 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 2 O: · H2O: 可溶
- 外見
- 個体
- 酸解離定数(Pka)
- 1 · pK1: 3.65 (25°C)
- 色
- 黄色
- 水溶解度
- 不溶性
- BRN
- 1875336 · 1875336
- InChI
- 1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)
- InChIKey
- XGWFJBFNAQHLEF-UHFFFAOYSA-N
- SMILES
- OC(=O)c1c2ccccc2cc3ccccc13
- CAS データベース
- 723 · 723-62-6(CAS DataBase Reference)
- NISTの化学物質情報
- 9 · 9-Anthroic acid(723-62-6)
- EPAの化学物質情報
- 9 · 9-Anthracenecarboxylic acid (723-62-6)
化学的性質
化学的特性yellow powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 30% (3 of 10) of reports.
Danger
H301 (10%): Toxic if swallowed [Danger Acute toxicity, oral];H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 10 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 10 reports by companies.;There are 4 notifications provided by 7 of 10 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.
危険有害性情報
Regulatory Information
Chemical: 9-Anthracenecarboxylic acid
Status: Active Update: 25-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29953
9-Anthracenecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
法規制情報
Regulatory Information
Chemical: 9-Anthracenecarboxylic acid
Status: Active Update: 25-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29953
9-Anthracenecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CB8764000
- 毒性
- pic-esc 127 mg/well MUREAV 260,349,91
- hs_code
- 29163900
- risk_code
- 36/37/38-20/21/22
- 化審法
- (4)-1876
- hazard_code
- Xi,C,Xn
- hazard_note
- Corrosive
- safety_code
- 37/39-26-36-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
用途と製造
応用分野
用途有機合成原料。
使用Anthracene-9-carboxylic acid is a Cl- transport inhibitor with a moderate to strong inhibitory action on PKA activated cardiac IcI.
調製方法
純化方法Crystallise the acid from EtOH. It is fluorescent in EtOH. [Beilstein 9 IV 2671.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: An anthroic acid carrying the carboxy substituent at position 9.
関連反応
関連ノート
読み込み中…