基本情報
- CAS
25739-23-5- 標準SMILES
O=C(O)c1ccc(C#Cc2ccccc2)cc1- InChIKey
OGZUGPOTBGMCLE-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
- 4-(2-Phenylethynyl)benzoic acid
- IUPAC
- 4-(2-phenylethynyl)benzoic acid
- 現地名
- 4-(フェニルエチニル)安息香酸
- 英語名
- 4-Phenylethynyl-benzoic acid
- 分子式
- C15H10O2
- 分子量
- 222.24
名称と別名
4-(2-phenylethynyl)benzoic AcidRefChem:512737801-532-34-(phenylethynyl)benzoic acid25739-23-54-Phenylethynyl-benzoic acid4-phenylethynylbenzoic acidMFCD00438677RARECHEM AL BO 16524-(2-Phenylethynyl)-benzoic acidBenzoic acid, 4-(phenylethynyl)-4-(phenylethynyl)benzoicacid
名称をさらに表示
4-(フェニルエチニル)安息香酸1-(4-カルボキシフェニル)-2-フェニルアセチレン4-フェニルエチニル安息香酸4-(2-フェニルエチニル)安息香酸Albb-005706AKOS B025059ART-CHEM-BB B0250595,6-dihydro-7H-thieno[3,2-b]pyran-7-one·?Benzoic acid, 4-?(2-?phenylethynyl)?-
4-phenylethynyl benzoic acidAKOS BAR-2464SCHEMBL240832SCHEMBL402518SCHEMBL5497692SCHEMBL6514875CHEMBL3548948DTXSID80401793
データベース識別子
- CAS
25739-23-5- PubChem CID
- 4308903
- DTXSID
DTXSID80401793- ChEMBL
CHEMBL3548948- EC Number
- 801-532-3
- Nikkaji
- J706.836K
物性
構造計算による物性
- XLogP
- 3.5
- 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
- 3
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 319
物理化学的性質
- 融点
- 220.5 · 220.5-221.0 °C(Solv: ethanol (64-17-5))
- 沸点
- 407.3 · 407.3±28.0 °C(Predicted)
- 比重(密度)
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 4.08 · 4.08±0.10(Predicted)
安全と法規制
GHS分類
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 2 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
Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
安全データ
- hs_code
- 2916399090
- hazard_class
- IRRITANT
化学と産業
応用分野
使用4-(Phenylethynyl)benzoic Acid is a reagent in the preparation og hGPR54 agonists which may be used in the modulation of testosterone levels in male mammals.
サプライヤー53 社
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海君悦生物科技有限公司021-51370612 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
苏州苏凯路化学科技有限公司0512-0512-62766020 15995735907 · [email protected]
Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]
成都麦卡希化工有限公司028-85632863 18108198598 · [email protected]
関連反応
13 件
化合物ノート
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