4-モルホリノフェニルボロン酸

(4-(Morpholin-4-yl)phenyl)boronic acid

HCID 2795359CAS 186498-02-2

部分構造検索類似構造を探す

基本情報

標準SMILES: OB(O)c1ccc(N2CCOCC2)cc1
InChIKey: WHDIUBHAKZDSJL-UHFFFAOYSA-N
分子式: C10H14BNO3
平均分子量: 207.04 g/mol
単同位体質量: 207.10667371

名称と識別子

優先名称: (4-(Morpholin-4-yl)phenyl)boronic acid
IUPAC: (4-morpholin-4-ylphenyl)boronic acid
現地名: 4-モルホリノフェニルボロン酸
英語名: 4-Morpholinophenylboronic acid
分子式: C10H14BNO3
分子量: 207.03

名称と別名

[4-(morpholin-4-yl)phenyl]boronic acid(4-(Morpholin-4-yl)phenyl)boronic acidRefChem:402267689-738-84-Morpholinophenylboronic acid186498-02-2(4-Morpholinophenyl)boronic acid4-(MORPHOLINO)PHENYLBORONIC ACID(4-morpholin-4-ylphenyl)boronic AcidMFCD030951694-Morpholin-4-yl-phenylboronic acidBoronic acid, [4-(4-morpholinyl)phenyl]-

名称をさらに表示

4-モルホリノフェニルボロン酸4‐モルホリノフェニルボロン酸[4-(モルホリン-4-イル)フェニル]ボロン酸(4-モルホリノフェニル)ボロン酸inophenyLAKOS BRN-02394-(4-Boronophenyl)morpholine2 4-(Morpholino)phenylboronicacid4-(4-MORPHONYL)PHENYLBORONIC ACID4-MORPHOLIN-4-YLPHENYLBORONIC ACID(4-morpholin-4-ylphenyl)boronicaci4-(N-MORPHOLINO)-BENZENEBORONIC ACID4-(4-morpholinyl)benzeneboronic acid

[4-(4-morpholinyl)phenyl]boronic acidBoronic acid, B-[4-(4-morpholinyl)phenyl]-SCHEMBL1025324-morpholinylphenylboronic acid(4-Morpholinophenyl)boronicacidDTXSID50383633WHDIUBHAKZDSJL-UHFFFAOYSA-N4-(4-morpholinyl)phenylboronic acid

データベース識別子

CAS: 186498-02-2
PubChem CID: 2795359
DTXSID: DTXSID50383633
EC Number: 689-738-8
Nikkaji: J2.453.854K

物性

構造計算による物性

極性表面積: 52.9 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: 2
重原子数: 15
形式電荷: 0
複雑度: 189

物理化学的性質

融点: 126 °C · 126 °C
沸点: 425.9 · 425.9±55.0 °C(Predicted)
比重(密度): 1.24 · 1.24±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder
酸解離定数(Pka): 9.26 · 9.26±0.17(Predicted)
色: Grey
InChI: InChI=1S/C10H14BNO3/c13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h1-4,13-14H,5-8H2
InChIKey: WHDIUBHAKZDSJL-UHFFFAOYSA-N
SMILES: B(C1=CC=C(N2CCOCC2)C=C1)(O)O
CAS データベース: 186498 · 186498-02-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 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 CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 3
PRTR法: 1-405
hs_code: 2934999090
risk_code: 22-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 22-26-36/37/39
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 4 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects