3-(メトキシメチル)フェニルボロン酸

3-(Methoxymethyl)benzeneboronic acid

HCID 3825855CAS 142273-84-5

部分構造検索類似構造を探す

基本情報

標準SMILES: COCc1cccc(B(O)O)c1
InChIKey: XOSGESMDNPVZKS-UHFFFAOYSA-N
分子式: C8H11BO3
平均分子量: 165.98 g/mol
単同位体質量: 166.0801244

名称と識別子

優先名称: 3-(Methoxymethyl)benzeneboronic acid
IUPAC: [3-(methoxymethyl)phenyl]boronic acid
現地名: 3-(メトキシメチル)フェニルボロン酸
英語名: 3-Methoxymethylphenylboronic acid
分子式: C8H11BO3
分子量: 165.98

名称と別名

3-(Methoxymethyl)benzeneboronic acidRefChem:495445800-834-2142273-84-53-Methoxymethylphenylboronic acid(3-(Methoxymethyl)phenyl)boronic acid3-(METHOXYMETHYL)PHENYLBORONIC ACID[3-(methoxymethyl)phenyl]boronic AcidMFCD03412069Boronic acid, B-[3-(methoxymethyl)phenyl]-(3-(Methoxymethyl)phenyl)boronic acid;3-Methoxymethylphenylboronic acidSCHEMBL8528

名称をさらに表示

3-(メトキシメチル)フェニルボロン酸3-メトキシメチルフェニルボロン酸AKOS BRN-02123-(Methoxymethyl)Phenylboronic3-Methoxymethylphenylboronicaci3-Methoxymethylphebylboronic acid3-METHOXYMETHYLBENZENEBORONIC ACID3-Methoxymethylphenylboronic acid ,97%

DTXSID10396941XOSGESMDNPVZKS-UHFFFAOYSA-N3-Methoxymethyl benzeneboronic acid(3-(Methoxymethyl)phenyl)boronicacidAKOS004116557PS-9447SY129263{3-[(methyloxy)methyl]phenyl}boronic acid

データベース識別子

CAS: 142273-84-5
PubChem CID: 3825855
DTXSID: DTXSID10396941
EC Number: 800-834-2

物性

構造計算による物性

極性表面積: 49.7 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 129

物理化学的性質

沸点: 310.3 · 310.3±44.0 °C(Predicted)
比重(密度): 1.13 · 1.13±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 8.32 · 8.32±0.10(Predicted)
外見: solid
色: White
CAS データベース: 142273 · 142273-84-5(CAS DataBase Reference)

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 (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+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 2 reports by companies from 1 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.