2-(4'-Chlorobenzoyl)benzoic acid (HCID 66564)

名称と識別子

優先名称: 2-(4'-Chlorobenzoyl)benzoic acid
IUPAC: 2-(4-chlorobenzoyl)benzoic acid
現地名: 4'-クロロベンゾフェノン-2-カルボン酸
英語名: 2-(4-Chlorobenzoyl)benzoic acid
分子式: C14H9ClO3
分子量: 260.67

名称と別名

2-(4-Chlorobenzoyl)benzoic acid85-56-3Benzoic acid, 2-(4-chlorobenzoyl)-2-(4'-chlorobenzoyl)benzoic acido-(p-Chlorobenzoyl)benzoic acid2-(p-Chlorobenzoyl)benzoic acido-(4-Chlorobenzoyl)benzoic acidBenzoic acid, o-(p-chlorobenzoyl)-3U7W4YOY3RNSC 7825NSC-7825EINECS 201-615-9

名称をさらに表示

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CBBA2-(4-ChloroTIMTEC-BB SBB003088p-Chlorobenzoylbenzoic acid4-Chlro-2-benzoylbenzoic acid2-(4-Chlorobenzoyl)benzoicaci2-Carboxy-4-chlorobenzophenone

AI3-15224DTXSID10589274-CHLOROBENZOPHENONE-2'-CARBOXYLIC ACID60839-51-2RefChem:455944DTXCID7048453Benzoic acid, o-(p-chlorobenzoyl)-(8CI)201-615-9

データベース識別子

CAS: 60839-51-2、85-56-3
PubChem CID: 66564
DTXSID: DTXSID1058927
ChEMBL: CHEMBL81936
UNII: 3U7W4YOY3R
EC Number: 201-615-9
Nikkaji: J39.686I

物性

構造計算による物性

XLogP: 3.1
極性表面積: 54.4 Å²
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

物理化学的性質

融点: 149 · 149-150 °C (lit.)
沸点: 470.8 · 470.8±30.0 °C(Predicted)
比重(密度): 1.357 · 1.357±0.06 g/cm3(Predicted)
蒸気圧: 0 Pa · 0Pa at 20℃
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 0.28 g/リットル · 0.28g/リットル
外見: 個体
酸解離定数(Pka): 3.26 · 3.26±0.36(Predicted)
色: ホワイトからオフホワイト
PH: 3 · 3 (1g/l, H2O, 20℃)
水溶解度: 136 mg/L · 136mg/L at 20℃
BRN: 649894 · 649894
Henry's Law Constant: 3.4 · 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: 1 at · 1 at 25℃
CAS データベース: 85 · 85-56-3(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzoic acid, 2-(4-chlorobenzoyl)- (85-56-3)

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (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 exposure; Respiratory 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.

危険有害性情報

Regulatory InformationStatus: Active Update: 08-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22870

Hazard Classes and CategoriesAcute Tox. 4 (60.5%)；Skin Irrit. 2 (98.2%)；Eye Irrit. 2A (98.2%)；STOT SE 3 (97.4%)

法規制情報

Regulatory InformationStatus: Active Update: 08-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22870

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29183000
risk_code: 36/37/38
化審法: (4)-137
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2-(4-chlorobenzoyl)-: ACTIVE

応用分野

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.