CAS 29415-97-2 Methyl 3-bromo-4-hydroxybenzoate (HCID 4778958)

基本情報

CAS: 29415-97-2
標準SMILES: COC(=O)c1ccc(O)c(Br)c1
InChIKey: RKUNSPWAQIUGEZ-UHFFFAOYSA-N
分子式: C8H7BrO3
平均分子量: 231.04 g/mol
単同位体質量: 229.95785618

名称と識別子

優先名称: Methyl 3-bromo-4-hydroxybenzoate
IUPAC: methyl 3-bromo-4-hydroxybenzoate
現地名: 3-ブロモ-4-ヒドロキシ安息香酸メチル
英語名: Methyl 3-bromo-4-hydroxybenzoate
分子式: C8H7BrO3
分子量: 231.04

名称と別名

METHYL 3-BROMO-4-HYDROXYBENZOATE29415-97-2DTXSID20406525RefChem:354895DTXCID30357377681-681-7Benzoic acid, 3-bromo-4-hydroxy-, methyl esterC8H7BrO3MFCD06203850methyl3-bromo-4-hydroxybenzoatemethyl 3-bromo-4-hydroxy-benzoatemethyl-3-bromo-4-hydroxybenzoate

名称をさらに表示

3-ブロモ-4-ヒドロキシ安息香酸メチルEOS-61539Methyl 3-bromoMethyl 3-bromo-4-hydroxybMethyl 3-bromo-4-hydroxybenzoaMethyl3-bromo-4-hydroxybenzoate,98%Methyl 3-bromo-4-hydroxybenzoayl)carbaMate

3-bromo-4-hydroxybenzoic acid methyl esterSCHEMBL382159SCHEMBL295508172-bromo-4-methoxycarbonyl phenolMethyl 4-hydroxy-3-bromobenzoateMethyl 3-bromo-4- hydroxybenzoateBBL023237ICCB1_000055

データベース識別子

CAS: 29415-97-2
PubChem CID: 4778958
DTXSID: DTXSID20406525
EC Number: 681-681-7
Nikkaji: J876.374G

物性

構造計算による物性

XLogP: 2.4
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: 108 · 108-110℃
沸点: 283.1 · 283.1±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
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly)
酸解離定数(Pka): 6.82 · 6.82±0.18(Predicted)
外見: solid
色: White
InChI: InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
InChIKey: RKUNSPWAQIUGEZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C(Br)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (16.7%)

安全データ

wgk: WGK 3
ridadr: UN2811
hs_code: 2918290090
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

化学と産業

応用分野 · 1 件

使用A reactant used in the preparation of selective inhibitors. In unsymmetrical Ullman reaction between methyl 5bromovanillate (II) and methyl 3-bromo-4-hydroxybenzoate (III) yielded all the three possible dicarbomethoxy-dibenzo-pdioxms which were separated by repeated chromatography over silica gel. A phosphorus- and bromine-containing bifunctional monomer has been prepared from bis(chloromethyl)methylphosphine oxide and the sodium salt of methyl 3-bromo-4-hydroxybenzoate.