4-Cyclohexyloxy-benzeneboronic acid

HCID 22289818

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基本情報

CAS: 570398-88-8
標準SMILES: OB(O)c1ccc(OC2CCCCC2)cc1
InChIKey: LRWBGLILWSKAMP-UHFFFAOYSA-N
分子式: C12H17BO3
平均分子量: 220.07 g/mol

名称と識別子

優先名称: 4-Cyclohexyloxy-benzeneboronic acid
IUPAC: (4-cyclohexyloxyphenyl)boronic acid
英語名: [4-(cyclohexyloxy)phenyl]boronic acid
分子式: C12H17BO3
分子量: 220.07

名称と別名

570398-88-84-Cyclohexyloxy-benzeneboronic acidRefChem:522338822-599-54-(cyclohexyloxy)phenylboronic acid(4-(cyclohexyloxy)phenyl)boronic acid[4-(cyclohexyloxy)phenyl]boronic acidBoronic acid, [4-(cyclohexyloxy)phenyl]-(4-cyclohexyloxyphenyl)boronic acidMFCD08701752[4-(CYCLOHEXYLOXY)PHENYL]BORANEDIOL4-cyclohexyloxybenzeneboronic acid

名称をさらに表示

(4-(Cyclohexyloxy)phenyl)boronic acid - [C89634]

[4-(cyclohexoxy)phenyl]boronic acidBoronic acid, B-[4-(cyclohexyloxy)phenyl]-SCHEMBL625357VXA39888(4-(cyclohexyloxy)phenyl)boronicacid4-(Cyclohexyloxy)phenyl]boronic acidAC6380AKOS004115094

データベース識別子

CAS: 570398-88-8
PubChem CID: 22289818
EC Number: 822-599-5

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: 16
形式電荷: 0
複雑度: 196

物理化学的性質

沸点: 390.7 · 390.7±44.0 °C(Predicted)
比重(密度): 1.13 · 1.13±0.1 g/cm3(Predicted)
貯蔵温度: Store at room temperature
酸解離定数(Pka): 8.71 · 8.71±0.16(Predicted)
InChI: InChI=1S/C12H17BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h6-9,11,14-15H,1-5H2
InChIKey: LRWBGLILWSKAMP-UHFFFAOYSA-N
SMILES: B(C1=CC=C(OC2CCCCC2)C=C1)(O)O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.