CAS 28611-39-4 4-(Dimethylamino)phenylboronic acid (HCID 2734344)

基本情報

CAS: 28611-39-4
標準SMILES: CN(C)c1ccc(B(O)O)cc1
InChIKey: RIIPFHVHLXPMHQ-UHFFFAOYSA-N
分子式: C8H12BNO2
平均分子量: 165 g/mol
単同位体質量: 165.09610902

名称と識別子

優先名称: 4-(Dimethylamino)phenylboronic acid
IUPAC: [4-(dimethylamino)phenyl]boronic acid
現地名: 4-(N,N-ジメチルアミノ)フェニルボロン酸
英語名: 4-(Dimethylamino)phenylboronic acid
分子式: C8H12BNO2
分子量: 165

名称と別名

28611-39-44-(Dimethylamino)phenylboronic acid4-(Dimethylamino)benzeneboronic acidDTXSID00370235RefChem:515985DTXCID90321271628-766-7(4-(Dimethylamino)phenyl)boronic acid4-(N,N-Dimethylamino)phenylboronic acid[4-(dimethylamino)phenyl]boronic acidMFCD010746424-Dimethylaminophenylboronic acid

名称をさらに表示

4-(N,N-ジメチルアミノ)フェニルボロン酸4-(ジメチルアミノ)フェニルボロン酸4-(ジメチルアミノ)ベンゼンボロン酸4‐(N,N‐ジメチルアミノ)フェニルボロン酸AKOS BRN-0094RARECHEM AH PB 01564-dimethylaminobenzene borate4-N,N-Dimethylphenylboronic acid4-(N,N-DiMethylaMino)phenylbor. ac4-DIMENTHYLAMINOPHENYLBORONIC ACID4-(dimethylamino)phenyl]boronicaci[4-(Dimethylamino)phenyl]boric acid

BORONIC ACID, B-[4-(DIMETHYLAMINO)PHENYL]-4-(Dimethylamino)phenylboronicacidBP-113534-(Dimethylamino)phenylboronic acid, >=95.0%(4-dimethylaminophenyl)boronic Acid4-DIMETHYLAMINOBENZENEBORONIC ACID4-dimethylaminophenyl boronic acid[4-(dimethylamino)phenyl]boranediol

データベース識別子

CAS: 28611-39-4
PubChem CID: 2734344
DTXSID: DTXSID00370235
EC Number: 628-766-7
Nikkaji: J995.315I

物性

構造計算による物性

極性表面積: 43.7 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: 2
重原子数: 12
形式電荷: 0
複雑度: 133

物理化学的性質

融点: 227 °C · 227 °C(lit.)
沸点: 329.9 · 329.9±44.0 °C(Predicted)
比重(密度): 1.12 · 1.12±0.1 g/cm3(Predicted)
貯蔵温度: 0 · 0-6°C
酸解離定数(Pka): 8.78 · 8.78±0.10(Predicted)
外見: 結晶性粉末
色: 白から緑灰色または青灰色
水溶解度: 水にやや溶けにくい。 (~2.5%)
InChI: InChI=1S/C8H12BNO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6,11-12H,1-2H3
InChIKey: RIIPFHVHLXPMHQ-UHFFFAOYSA-N
SMILES: B(C1=CC=C(N(C)C)C=C1)(O)O
CAS データベース: 28611 · 28611-39-4(CAS DataBase Reference)

化学的性質

化学的特性white to green-grey or blue-grey crystalline

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 42 reports by companies from 5 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
safety_code: 26-36-37/39
hazard_class: IRRITANT, AIR SENSITIVE, KEEP COLD
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用4-(Dimethylamino)phenylboronic Acid can be used as reactant/reagent in preparation of biaryls via palladium-catalyzed Suzuki-Miyaura coupling of nitroarenes with boronic acids.