5-ブロモ-2-メトキシフェニルボロン酸

5-Bromo-2-methoxyphenylboronic acid

HCID 4532730

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 89694-45-1
標準SMILES: COc1ccc(Br)cc1B(O)O
InChIKey: FVRLSHRAYPFXRQ-UHFFFAOYSA-N
分子式: C7H8BBrO3
平均分子量: 230.85 g/mol
単同位体質量: 229.97499

名称と識別子

優先名称: 5-Bromo-2-methoxyphenylboronic acid
IUPAC: (5-bromo-2-methoxyphenyl)boronic acid
現地名: 5-ブロモ-2-メトキシフェニルボロン酸
英語名: 5-BROMO-2-METHOXYPHENYLBORONIC ACID
分子式: C7H8BBrO3
分子量: 230.85

名称と別名

5-Bromo-2-methoxyphenylboronic acid89694-45-1DTXSID204040065-Bromo-2-methoxyphenylboronic Acid (contains varying amounts of Anhydride)RefChem:533309DTXCID70354860627-323-5(5-bromo-2-methoxyphenyl)boronic acidMFCD000934095-BROMO-2-METHOXYBENZENEBORONIC ACID5-BROMO-2-METHOXYPHENYLBORONICACID(5-Bromo-2-methoxy)benzeneboronic acid

名称をさらに表示

5-ブロモ-2-メトキシフェニルボロン酸5-ブロモ-2-メトキシベンゼンボロン酸5‐ブロモ‐2‐メトキシフェニルボロン酸RARECHEM AH PB 00454-Bromoanisole-2-boronic acid2-bromo-5-methoxypyridin-4-ylboronic acidBoronic acid,B-(5-broMo-2-Methoxyphenyl)-5-Bromo-2-methoxyphenylboronic acid - [B1820]

(5-bromo-2-methoxy-phenyl)boronic Acid3-BROMO-6-METHOXYPHENYLBORONIC ACIDBoronic acid, (5-bromo-2-methoxyphenyl)-SCHEMBL1235272FVRLSHRAYPFXRQ-UHFFFAOYSA-N(5-Bromo-2-methoxyphenyl)boronicacid5-bromo-2-methoxy-phenylboronic acid5-bromo-2-methyloxyphenylboronic acid

データベース識別子

CAS: 89694-45-1
PubChem CID: 4532730
DTXSID: DTXSID20404006
EC Number: 627-323-5
Nikkaji: J2.617.190C

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: 2
重原子数: 12
形式電荷: 0
複雑度: 145

物理化学的性質

融点: 130 · 130-135 °C(lit.)
沸点: 378 ℃ · 378℃
比重(密度): 1.61 · 1.61
闪点: 183 ℃ · 183℃
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 7.58 · 7.58±0.58(Predicted)
外見: 結晶性粉末
色: ホワイトからオフホワイト
InChI: 1S/C7H8BBrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,10-11H,1H3
InChIKey: FVRLSHRAYPFXRQ-UHFFFAOYSA-N
SMILES: COc1ccc(Br)cc1B(O)O
CAS データベース: 89694 · 89694-45-1(CAS DataBase Reference)

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 (97.5%): 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 40 reports by companies from 3 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.