CAS 91983-26-5 4-(Cyanomethyl)benzeneboronic acid (HCID 2773342)

基本情報

CAS: 91983-26-5
標準SMILES: N#CCc1ccc(B(O)O)cc1
InChIKey: YKVMTTIYBSVPEQ-UHFFFAOYSA-N
分子式: C8H8BNO2
平均分子量: 160.97 g/mol
単同位体質量: 161.0648089

名称と識別子

優先名称: 4-(Cyanomethyl)benzeneboronic acid
IUPAC: [4-(cyanomethyl)phenyl]boronic acid
現地名: 4-(シアノメチル)フェニルボロン酸
英語名: 4-(CYANOMETHYL)BENZENEBORONIC ACID
分子式: C8H8BNO2
分子量: 160.97

名称と別名

4-(Cyanomethyl)benzeneboronic acidRefChem:515702678-983-691983-26-5(4-(Cyanomethyl)phenyl)boronic acid[4-(cyanomethyl)phenyl]boronic Acid4-Cyanomethylphenylboronic acid4-(Cyanomethyl)phenylboronic acid(4-Cyanomethylphenyl)boronic acidMFCD01632200Boronic acid, [4-(cyanomethyl)phenyl]-4-(Cyanomethyl)benzeneboronicacid

名称をさらに表示

4-(シアノメチル)フェニルボロン酸4-(シアノメチル)ベンゼンボロン酸4-(シアノメチル)ベンゼンボロン酸, 98%RARECHEM AH PB 01574-Boronophenylacetonitrile4-(Cyanomethyl)benzenebor...4-Cyanomethylbenzeneboronc acid4-(Cyanomethyl)benzeneboronicacid97%4-(Cyanomethyl)benzeneboronicacid,98%4-(Cyanomethyl)benzeneboronic acid 97%Boronic acid, B-[4-(cyanomethyl)phenyl]-

SCHEMBL3637884-cyanomethylphenyl boronic acidDTXSID80378390YKVMTTIYBSVPEQ-UHFFFAOYSA-N4-(cyanomethyl)phenyl boronic acidSBB065905[4-(cyanomethyl)phenyl]-boronic acidAKOS006229617

データベース識別子

CAS: 91983-26-5
PubChem CID: 2773342
DTXSID: DTXSID80378390
EC Number: 678-983-6
Nikkaji: J1.863.897E

物性

構造計算による物性

極性表面積: 64.3 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: 179

物理化学的性質

融点: 138 · 138-142°C
沸点: 375.7 · 375.7±44.0 °C(Predicted)
比重(密度): 1.2 · 1.20±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 8.49 · 8.49±0.10(Predicted)
色: White to Light yellow
BRN: 3031323 · 3031323
InChI: 1S/C8H8BNO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,11-12H,5H2
InChIKey: YKVMTTIYBSVPEQ-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(CC#N)cc1
CAS データベース: 91983 · 91983-26-5(CAS DataBase Reference)

化学的性質

化学的特性off-white powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.