3-(エトキシカルボニル)フェニルボロン酸

(3-Ethoxycarbonylphenyl)boronic acid

HCID 3249312

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基本情報

CAS: 4334-87-6
標準SMILES: CCOC(=O)c1cccc(B(O)O)c1
InChIKey: REHVCPNQQBDOJJ-UHFFFAOYSA-N
分子式: C9H11BO4
平均分子量: 193.99 g/mol
単同位体質量: 194.075039

名称と識別子

優先名称: (3-Ethoxycarbonylphenyl)boronic acid
IUPAC: (3-ethoxycarbonylphenyl)boronic acid
現地名: 3-(エトキシカルボニル)フェニルボロン酸
英語名: 3-Ethoxycarbonylphenylboronic acid
分子式: C9H11BO4
分子量: 193.99

名称と別名

(3-ethoxycarbonylphenyl)boronic AcidRefChem:400170626-771-93-Ethoxycarbonylphenylboronic acid4334-87-63-(Ethoxycarbonyl)phenylboronic acid(3-(ethoxycarbonyl)phenyl)boronic acidMFCD02179444[3-(ethoxycarbonyl)phenyl]boronic acidm-ethoxycarbonylphenylboronic acid3-Ethoxycarbonylbenzeneboronic acidBENZOIC ACID, 3-BORONO-, 1-ETHYL ESTER

名称をさらに表示

3-エトキシカルボニルフェニルボロン酸3-(エトキシカルボニル)フェニルボロン酸3-(エトキシカルボニル)ベンゼンボロン酸M-エトキシカルボニルフェニルボロン酸3-(ジヒドロキシボリル)安息香酸エチル3-(エトキシカルボニル)フェニルボラン酸[3-(エトキシカルボニル)フェニル]ボロン酸AKOS BRN-00973-(Ethoxycarbonyl)Phenylboroni3-Carboethoxyphenylboronic acid3-CARBETHOXY-PHENYL-BORONIC ACID3-Ethoxycarbonylphenylboronicaci3-Ethoxycarbonylphenylboronic acid,97%

3-(ethoxycarbonyl)benzeneboronic acid3-carbethoxyphenylboronic acidEthyl 3-boronobenzoate3-EthoxycarbonylphenylboronicacidEthyl 3-(Dihydroxyboranyl)Benzoate3-(ethoxycarbonyl)phenyl boronic acidPhenylboronic Acid, 2m-Carbethoxyphenylboronic acid

データベース識別子

CAS: 4334-87-6
PubChem CID: 3249312
DTXSID: DTXSID20390632
ChEMBL: CHEMBL488800
UNII: 63752S6NBJ
EC Number: 626-771-9
Nikkaji: J1.751.724D

物性

構造計算による物性

極性表面積: 66.8 Å²
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: 195

物理化学的性質

融点: 135 · 135-139 °C (lit.)
沸点: 368.4 · 368.4±44.0 °C(Predicted)
比重(密度): 1.21 · 1.21±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 7.78 · 7.78±0.10(Predicted)
外見: 粉
色: 白い
InChI: 1S/C9H11BO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKey: REHVCPNQQBDOJJ-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cccc(c1)B(O)O
CAS データベース: 4334 · 4334-87-6(CAS DataBase Reference)

化学的性質

化学的特性White to light yellow crystal powde

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): 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+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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.