CAS 149507-36-8 4-Methoxy-3-(trifluoromethyl)benzeneboronic acid (HCID 17750052)

基本情報

CAS: 149507-36-8
標準SMILES: COc1ccc(B(O)O)cc1C(F)(F)F
InChIKey: BUSMBMGODABSIN-UHFFFAOYSA-N
分子式: C8H8BF3O3
平均分子量: 219.96 g/mol
単同位体質量: 220.0518588

名称と識別子

優先名称: 4-Methoxy-3-(trifluoromethyl)benzeneboronic acid
IUPAC: [4-methoxy-3-(trifluoromethyl)phenyl]boronic acid
現地名: 4-メトキシ-3-(トリフルオロメチル)フェニルボロン酸
英語名: 3-TRIFLUOROMETHYL-4-METHOXY-PHENYLBORONIC ACID
分子式: C8H8BF3O3
分子量: 219.95

名称と別名

4-Methoxy-3-(trifluoromethyl)benzeneboronic acidRefChem:524593801-971-0149507-36-8(4-Methoxy-3-(trifluoromethyl)phenyl)boronic acid4-METHOXY-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID4-Methoxy-3-trifluoromethylphenylboronic acid[4-methoxy-3-(trifluoromethyl)phenyl]boronic acid(4-METHOXY-3-TRIFLUOROMETHYLPHENYL)BORONIC ACIDMFCD07363790SCHEMBL22828AB30776

名称をさらに表示

4-メトキシ-3-(トリフルオロメチル)フェニルボロン酸4-メトキシ-3-(トリフルオロメチル)ベンゼンボロン酸4-メトキシ-3-トリフルオロメチルフェニルボロン酸4-Methoxy-3-(trifL(4-Methoxy-3-(trifluoromethyl)phenyl)boronicaci4-Methoxy-3-(trifluoromethyl)benzeneboronicacid98%4-Methoxy-3-(trifluoromethyl)benzeneboronic acid 98%

Boronic acid, B-[4-methoxy-3-(trifluoromethyl)phenyl]-3-Trifluoromethyl-4-methoxy-phenylboronic acid[4-METHOXY-3-(TRIFLUOROMETHYL)PHENYL]-BORONIC ACID4-Methoxy-3-(trifluoromethyl)phenylboronic Acid (contains varying amounts of Anhydride)2-Methoxy-3-(trifluoromethyl)-phenylboronicacidBoronic acid, [4-methoxy-3-(trifluoromethyl)phenyl]-(4-Methoxy-3- trifluorome(4-Methoxy-3-(trifluoromethyl)phenyl)boronicacid

データベース識別子

CAS: 149507-36-8
PubChem CID: 17750052
DTXSID: DTXSID50590204
EC Number: 801-971-0

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: 6
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 210

物理化学的性質

融点: 198 · 198-202
沸点: 321.6 · 321.6±52.0 °C(Predicted)
比重(密度): 1.36 · 1.36±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
酸解離定数(Pka): 7.93 · 7.93±0.10(Predicted)
外見: crystal to powder
色: White to Almost white
InChI: 1S/C8H8BF3O3/c1-15-7-3-2-5(9(13)14)4-6(7)8(10,11)12/h2-4,13-14H,1H3
InChIKey: BUSMBMGODABSIN-UHFFFAOYSA-N
SMILES: COc1ccc(cc1C(F)(F)F)B(O)O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.