2,6-ジメトキシフェニルボロン酸

(2,6-Dimethoxyphenyl)boronic acid

HCID 2734343

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基本情報

CAS: 23112-96-1
標準SMILES: COc1cccc(OC)c1B(O)O
InChIKey: BKWVXPCYDRURMK-UHFFFAOYSA-N
分子式: C8H11BO4
平均分子量: 181.98 g/mol
単同位体質量: 182.07503923

名称と識別子

優先名称: (2,6-Dimethoxyphenyl)boronic acid
IUPAC: (2,6-dimethoxyphenyl)boronic acid
現地名: 2,6-ジメトキシフェニルボロン酸
英語名: 2,6-Dimethoxyphenylboronic acid
分子式: C8H11BO4
分子量: 181.98

名称と別名

(2,6-dimethoxyphenyl)boronic acidRefChem:394701679-862-02,6-Dimethoxyphenylboronic acid23112-96-12,6-Dimethoxybenzeneboronic AcidMFCD01318987Boronic acid, B-(2,6-dimethoxyphenyl)-Boronic acid, (2,6-dimethoxyphenyl)-2,6-DIMETHOXYPHENYL-BORONIC ACID2,6-dimethoxyphenyl boronic acidDTXSID40370234

名称をさらに表示

2,6-ジメトキシフェニルボロン酸2,6-ジメトキシベンゼンボロン酸2,6‐ジメトキシフェニルボロン酸(2,6-ジメトキシフェニル)ボラン酸(2,6-ジメトキシフェニル)ボロン酸AKOS BRN-0146TIMTEC-BB SBB003736RARECHEM AH PB 0108CHEMBRDG-BB 32009722,6-Dimethoxyphenylboronic(2,6-dimethoxyphenyl)boronicaci2, 6-dimethoxy-phenylboric acid2,6-Dimethoxyphenylboronic acid,97%

2,6-dimethoxybenzene boronic acidAC-24791BP-12137SY017987EN300-1198382,6-DimethoxyphenylboronicacidBCP19585AM86786

データベース識別子

CAS: 23112-96-1
PubChem CID: 2734343
DTXSID: DTXSID40370234
EC Number: 679-862-0
Nikkaji: J1.326.102D

物性

構造計算による物性

極性表面積: 58.9 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: 3
重原子数: 13
形式電荷: 0
複雑度: 141

物理化学的性質

融点: 110 · 110-112 °C (lit.)
沸点: 372.8 · 372.8±52.0 °C(Predicted)
比重(密度): 1.19 · 1.19±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 8.58 · 8.58±0.58(Predicted)
外見: 粉
色: 白からベージュ
BRN: 3032352 · 3032352
InChI: InChI=1S/C8H11BO4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5,10-11H,1-2H3
InChIKey: BKWVXPCYDRURMK-UHFFFAOYSA-N
SMILES: B(C1=C(OC)C=CC=C1OC)(O)O
CAS データベース: 23112 · 23112-96-1(CAS DataBase Reference)

化学的性質

化学的特性white to beige powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
PRTR法: 第一種指定化学物質
hs_code: 29319090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 37/39-26-36/37
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用2,6-Dimethoxyphenylboronic acid can be used as a reagent in:The palladium-catalyzed Suzuki-Miyaura coupling reaction to construct carbon-carbon bond.The synthesis of 2H-imidazo[1,5-a]pyridin-4-ium bromides, which are utilized as precursors for the preparation of N-heterocyclic carbene ligands.The preparation of monosubstituted benzothiazoloquinazolinones as potential monoamine oxidases inhibitors.Reactant for:Suzuki-Miyaura reactions