4-ブロモ-2-ヒドロキシベンゼンカルボン酸メチル

Methyl 4-bromo-2-hydroxybenzoate

HCID 13983552

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 22717-56-2
標準SMILES: COC(=O)c1ccc(Br)cc1O
InChIKey: JEMVEVUWSJXZMX-UHFFFAOYSA-N
分子式: C8H7BrO3
平均分子量: 231.04 g/mol
単同位体質量: 229.95786

名称と識別子

優先名称: Methyl 4-bromo-2-hydroxybenzoate
IUPAC: methyl 4-bromo-2-hydroxybenzoate
現地名: 4-ブロモ-2-ヒドロキシベンゼンカルボン酸メチル
英語名: Methyl 4-bromo-2-hydroxybenzoate
分子式: C8H7BrO3
分子量: 231.04

名称と別名

methyl 4-bromo-2-hydroxybenzoate22717-56-24-BROMO-2-HYDROXYBENZOIC ACID METHYL ESTERDTXSID80553807RefChem:816248DTXCID20504590607-144-9methyl 4-bromo-2-hydroxybenzenecarboxylatemethyl 4-bromosalicylateMFCD07780736Methyl4-bromo-2-hydroxybenzoateBenzoic acid, 4-bromo-2-hydroxy-, methyl ester

名称をさらに表示

4‐ブロモ‐2‐ヒドロキシ安息香酸メチル4-ブロモ-2-ヒドロキシ安息香酸メチル4-ブロモ-2-ヒドロキシベンゼンカルボン酸メチル

SCHEMBL1378325JEMVEVUWSJXZMX-UHFFFAOYSA-Nmethyl 4-bromo-2-hydroxy-benzoateCL8561SBB097689AKOS005072188CS-W004803DA-0608

データベース識別子

CAS: 22717-56-2
PubChem CID: 13983552
DTXSID: DTXSID80553807
EC Number: 607-144-9

物性

構造計算による物性

XLogP: 3
極性表面積: 46.5 Å²
水素結合供与体数: 1
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: 172

物理化学的性質

融点: 41 · 41-42°
沸点: 284.7 · 284.7±20.0 °C(Predicted)
比重(密度): 1.627 · 1.627±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 8.79 · 8.79±0.10(Predicted)
外見: solid
InChI: InChI=1S/C8H7BrO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
InChIKey: JEMVEVUWSJXZMX-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C=C1O

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 3 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (33.3%)；Eye Irrit. 2A (33.3%)；STOT SE 3 (66.7%)

安全データ

wgk: WGK 3
hs_code: 2916310090
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects