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基本情報
- CAS
776-79-4- 標準SMILES
O=C(O)CCc1ccccc1C(=O)O- InChIKey
VEEXBQLWMFMATJ-UHFFFAOYSA-N- 分子式
- C10H10O4
- 平均分子量
- 194.18 g/mol
- 単同位体質量
- 194.0579088
名称と識別子
- 優先名称
- 3-(2-Carboxyphenyl)propionic acid
- IUPAC
- 2-(2-carboxyethyl)benzoic acid
- 現地名
- 2-(2-カルボキシエチル)安息香酸
- 英語名
- 3-(2-Carboxyphenyl)propionic acid
- 分子式
- C10H10O4
- 分子量
- 194.18
名称と別名
3-(2-Carboxyphenyl)propionic acidRefChem:490761624-678-82-(2-carboxyethyl)benzoic acid776-79-4MFCD000165502-Carboxybenzenepropanoic acidBENZENEPROPANOIC ACID, 2-CARBOXY-NSC166373-(2-CARBOXYPHENYL)PROPANOIC ACIDSCHEMBL290622-(2-carboxyethyl)benzoicacid
名称をさらに表示
2-(2-カルボキシエチル)安息香酸3-(2-カルボキシフェニル)プロピオン酸Tetralic acid4-carboxybenzenepropanoic acidNSC 16637o-Carboxyhydrocinnamic acid2-Carboxyhydrocinnamic acid2-CARBOXYPHENYLPROPANOIC ACID2-Carboxybenzenepropanic AcidO-CARBOXYPHENYLPROPIONIC ACID
SCHEMBL275682532-(2-carboxyethyl) benzoic acid2-(2-carboxyethyl)-benzoic acidDTXSID10280376NSC-16637AKOS005216393CS-W010663FC66122
データベース識別子
- CAS
776-79-4- PubChem CID
- 226294
- DTXSID
DTXSID10280376- EC Number
- 624-678-8
- Nikkaji
- J752.343B
物性
構造計算による物性補完中
- XLogP
- 1.9
- 極性表面積
- 74.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 224
物理化学的性質
- 融点
- 166 · 166-168 °C (lit.)
- 沸点
- 394.4 · 394.4±17.0 °C(Predicted)
- 比重(密度)
- 1.33 · 1.330±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- solid
- 酸解離定数(Pka)
- 3.99 · 3.99±0.36(Predicted)
- InChI
- 1S/C10H10O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
- InChIKey
- VEEXBQLWMFMATJ-UHFFFAOYSA-N
- SMILES
- OC(=O)CCc1ccccc1C(O)=O
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger 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, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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 CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)
安全データ
- wgk
- 3
- hs_code
- 2917399590
- risk_code
- 37/38-41
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明3-(2-Carboxyphenyl) propionic acid is a chemical compound that belongs to the group of phytoalexins. It is a synthetic compound that is used as a raw material for the synthesis of various pharmaceuticals and additional organic compounds. 3-(2-Carboxyphenyl) propionic acid has shown luminescence properties, which may be due to its oxidation products. The isoquinoline alkaloids present in this compound are responsible for its anti-inflammatory effects. 3-(2-Carboxyphenyl) propionic acid can also be found in conjugates with chloride or other organic acids, such as diazide, which inhibit bacterial growth and increase the solubility of this substance.
一般的な説明3-(2-Carboxyphenyl)propionic acid (2-(2-carboxyethyl)benzoic acid) is an aromatic acid that undergoes cyclization to generate 1-indanone on heating. It is formed during the reaction of β-tetralone with KO2 in toluene.
上流・下流製品情報
下流製品
サプライヤー58 社
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
関連反応
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化合物ノート
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