4-Ethynylbenzoic acid (HCID 589706)

名称と識別子

優先名称: 4-Ethynylbenzoic acid
IUPAC: 4-ethynylbenzoic acid
現地名: 4-エチニル安息香酸
英語名: 4-Ethynyl-benzoic acid
分子式: C9H6O2
分子量: 146.14

名称と別名

4-ethynylbenzoic acid10602-00-3DTXSID90343433RefChem:522956DTXCID90294512800-462-04-Ethynyl-benzoic acidMFCD001688194-EETHYNYLBENZOIC ACID4-ethynyl benzoic acidAKOS005266544CS-W007533

名称をさらに表示

4-エチニル安息香酸P-エチニル安息香酸DK461RARECHEM AL BO 1500p-Ethynylbenzoic Acid4-EthynylbenzoicAcid>4-Ethylenyl-benzoic acid4-Ethynylbenzoic acid 97%4-Ethynylbenzoic acid, >=95%

DS-13271EN300-11568810.14272/SJXHLZCPDZPBPW-UHFFFAOYSA-N.1Benzoic acid, 4-ethynyl-192705-28-54-EthynylbenzoicAcidBCP20454AM85467

データベース識別子

CAS: 10602-00-3
PubChem CID: 589706
DTXSID: DTXSID90343433
EC Number: 800-462-0
Nikkaji: J514.157E

物性

構造計算による物性

XLogP: 2.2
極性表面積: 37.3 Å²
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: 2
重原子数: 11
形式電荷: 0
複雑度: 191

物理化学的性質

融点: 200 °C · 200°C
沸点: 277.2 · 277.2±23.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: 粉末または結晶
酸解離定数(Pka): 3.95 · 3.95±0.10(Predicted)
色: Light yellow to Yellow to Orange
InChI: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)
InChIKey: SJXHLZCPDZPBPW-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C#C)C=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 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 (93.2%)；Skin Irrit. 2 (11.4%)；Eye Irrit. 2 (100%)

安全データ

wgk: WGK 3
hs_code: 2916399090
risk_code: 36/37/38-36-22
hazard_code: Xn
safety_code: 26-36/37/39
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用4-Ethynylbenzoic acid may be used in the synthesis of N-(4-ethynylphenylcarbonyl) L-glutamic acid diethyl ester, a precursor for synthesizing glutamic acid-based dendritic helical poly(phenylacetylene)s. It can also be used to prepare zinc porphyrins attached to various cyclic aromatic hydrocarbon substituents, which can act as potential photo-sensitizers for dye-sensitized solar cells (DSSCs). This product was previously listed as CBR01612.